the goodman group
university of cambridge  


   index of function & subroutine calls

Tinker


11. Index of Function & Subroutine Calls

This section contains an alphabetical cross index listing of the routines called by each TINKER program, subroutine and function. Routines not present in the left hand column do not make calls to any other portion of the TINKER package.

Routine List of Code Units called by this Routine

ACTIVE
             GETTEXT UPCASE

ADDSIDE
             ADDBOND FINDATM NEWATM OLDATM

ALCHEMY
             ENERGY FINAL FREEUNIT GETTEXT GETXYZ
             HATOM  HYBRID INITIAL MECHANIC NUMERAL
             READXYZ UPCASE VERSION

ANALYSIS
             BOUNDS EANGANG3 EANGLE3 EBOND3 EBUCK3
             ECHARGE3 ECHGDPL3 EDIPOLE3 EGAUSS3 EGEOM3
             EHAL3  EIMPROP3 EIMPTOR3 ELJ3 EMETAL3
             EMM3HB3 EMPOLE3 EOPBEND3 EOPDIST3 ERXNFLD3
             ESOLV3 ESTRBND3 ESTRTOR3 ETORS3 EUREY3
             EXTRA3 PISCF

ANALYZE
             ANALYSIS ANALYZ4 ANALYZ6 ANALYZ8 FINAL
             GETXYZ  GYRATE INERTIA INITIAL MECHANIC
             MOMENTS NEXTARG TRIMTEXT UPCASE

ANGLES
             FATAL

ANNEAL
             BEEMAN FINAL GETTEXT GETXYZ INITIAL
             MDINIT MDREST MECHANIC NEXTARG SHAKEUP
             SIGMOID UPCASE VERLET

ARCHIVE
             ACTIVE BASEFILE FINAL FREEUNIT GETTEXT
             INITIAL NEXTARG NUMERAL PRTMSI PRTXMOL
             PRTXYZ READXYZ SUFFIX TRIMTEXT UPCASE
             VERSION

ATTACH
             SORT

BASEFILE
             CONTROL GETKEY TRIMTEXT

BEEMAN
             GRADIENT MDSAVE MDSTAT PRESSURE RATTLE
             RATTLE2 TEMPER

BETAI
             BETACF GAMMLN

BONDS
             FATAL

BORN
             SURFATOM

BSET
             BMAX

BSSTEP
             DERIVS FATAL MMID PZEXTR

CALENDAR
             ITIME

CFFTB
             CFFTB1

CFFTB1
             PASSB PASSB2 PASSB3 PASSB4 PASSB5

CFFTF
             CFFTF1

CFFTF1
             PASSF PASSF2 PASSF3 PASSF4 PASSF5

CFFTI
             CFFTI1

CHKTREE
             PSSMIN

CIRPLN
             ANORM DOT VCROSS VNORM

CLIMBER
             ENERGY GETREF LOCALMIN MAKEINT MAKEXYZ

CLIMBRGD
             ENERGY LOCALRGD RIGIDXYZ

CLIMBROT
             CHKTREE ENERGY GETREF MAKEINT MAKEXYZ

PSSMIN
             CLIMBROT ENERGY LOCALROT MAKEXYZ

CLIMBXYZ
             CHKTREE ENERGY GETREF PSSMIN

CLOCK
             ETIME

CLUSTER
             FATAL GETNUMB GETTEXT SORT SORT3
             UPCASE

COMMAND
             GETARG IARGC UPCASE

COMPRESS
             ERROR GETTOR

CONNECT
             SORT

CONNOLLY
             COMPRESS CONTACT NEIGHBOR PLACE SADDLES
             TORUS VAM

CONTACT
             ANORM ERROR PTINCY

CONTROL
             GETTEXT UPCASE

COORDS
             GYRATE RMSERROR


CORRELATE
             FINAL INITIAL NEXTARG PROPERTY READBLK
             TRIMTEXT

CRYSTAL
             BOUNDS FIELD FINAL FREEUNIT GETTEXT
             GETXYZ INITIAL KATOM LATTICE MAKE27
             MOLECULE NEXTARG PRTXYZ SYMMETRY UNITCELL
             UPCASE VERSION

CUTOFFS
             GETTEXT UPCASE

DEPTH
             DOT VCROSS VNORM

DIAGQ
             GETIME SETIME

DIFFEQ
             BSSTEP DERIVS GDASTAT

DIFFUSE
             BASEFILE FATAL FIELD FINAL FREEUNIT
             GETWORD INITIAL KATOM MOLECULE NEXTARG
             READXYZ SUFFIX UNITCELL VERSION

DISTGEOM
             ACTIVE ANGLES ATTACH BONDS CHIRIN
             EMBED FATAL FINAL FREEUNIT GEODESIC
             GETIME GETTEXT GETXYZ GRAFIC IMPOSE
             INITIAL MAKEREF NEXTARG NUMERAL PRTXYZ
             RESTRAIN SETIME TORSIONS TRIFIX UPCASE
             VERSION

DMDUMP
             GRAFIC

DOCUMENT
             FINAL FREEUNIT GETPRM GETTEXT GETWORD
             INITIAL LOWCASE NEXTARG NEXTTEXT PRTPRM
             SORT6 SORT7 SUFFIX TRIMTEXT UPCASE
             VERSION

DROTMAT
             DROTMAT1 DROTMAT2

DSTMAT
             GETIME GETNUMB GETTEXT INVBETA LOWCASE
             RANDOM SETIME SORT2 TRIFIX UPCASE

DYNAMIC
             BEEMAN FINAL GETXYZ INITIAL MDINIT
             MDREST MECHANIC NEXTARG SDSTEP SHAKEUP
             VERLET

EANGANG
             GROUPS

EANGANG1
             GROUPS

EANGANG2
             EANGANG2BGROUPS

EANGANG3
             GROUPS

EANGLE
             GROUPS

EANGLE1
             GROUPS

EANGLE2
             EANGLE2A EANGLE2B GROUPS

EANGLE2A
             GROUPS

EANGLE3
             GROUPS

EBOND
             GROUPS

EBOND1
             GROUPS

EBOND2
             GROUPS

EBOND3
             GROUPS

EBUCK
             EBUCK0A EBUCK0B

EBUCK0A
             GROUPS IMAGE SWITCH

EBUCK0B
             GROUPS LIGHTS SWITCH

EBUCK1
             EBUCK1A EBUCK1B

EBUCK1A
             GROUPS IMAGE SWITCH

EBUCK1B
             GROUPS LIGHTS SWITCH

EBUCK2
             GROUPS IMAGE SWITCH

EBUCK3
             GROUPS IMAGE SWITCH

ECHARGE
             ECHARGE0A ECHARGE0B ECHARGE0C ECHARGE0D

ECHARGE0A
             GROUPS IMAGE SWITCH

ECHARGE0B
             GROUPS LIGHTS SWITCH

ECHARGE0C
             ERF GROUPS

ECHARGE0D
             EPME ERFC GROUPS IMAGE SWITCH

ECHARGE1
             ECHARGE1A ECHARGE1B ECHARGE1C ECHARGE1D

ECHARGE1A
             GROUPS IMAGE SWITCH

ECHARGE1B
             GROUPS LIGHTS SWITCH


ECHARGE1C
             ERF GROUPS

ECHARGE1D
             EPME1 ERFC GROUPS IMAGE SWITCH

ECHARGE2
             ECHARGE2A ECHARGE2B ECHARGE2C

ECHARGE2A
             GROUPS IMAGE SWITCH

ECHARGE2B
             ERF GROUPS

ECHARGE2C
             ERFC GROUPS IMAGE

ECHARGE3
             ECHARGE3A ECHARGE3B ECHARGE3C ECHARGE3D

ECHARGE3A
             GROUPS IMAGE SWITCH

ECHARGE3B
             GROUPS LIGHTS SWITCH

ECHARGE3C
             ERF GROUPS

ECHARGE3D
             EPME ERFC GROUPS IMAGE SWITCH

ECHGDPL
             GROUPS IMAGE SWITCH

ECHGDPL1
             GROUPS IMAGE SWITCH

ECHGDPL2
             GROUPS IMAGE SWITCH

ECHGDPL3
             GROUPS IMAGE SWITCH

EDIPOLE
             GROUPS IMAGE SWITCH

EDIPOLE1
             GROUPS IMAGE SWITCH

EDIPOLE2
             GROUPS IMAGE SWITCH

EDIPOLE3
             GROUPS IMAGE SWITCH

EGAUSS
             GROUPS SWITCH

EGAUSS1
             GROUPS SWITCH

EGAUSS2
             GROUPS SWITCH

EGAUSS3
             GROUPS SWITCH

EGBSA0A
             GROUPS SWITCH

EGBSA0B
             ERF GROUPS

EGBSA1A
             GROUPS SWITCH

EGBSA1B
             ERF GROUPS

EGBSA2A
             SWITCH

EGBSA2B
             ERF

EGBSA3A
             GROUPS SWITCH

EGBSA3B
             ERF GROUPS

EGEOM
             GROUPS IMAGE

EGEOM1
             GROUPS IMAGE

EGEOM2
             GROUPS IMAGE

EGEOM3
             GROUPS IMAGE

EHAL
             EHAL0A EHAL0B

EHAL0A
             GROUPS IMAGE SWITCH

EHAL0B
             GROUPS LIGHTS SWITCH

EHAL1
             EHAL1A EHAL1B

EHAL1A
             GROUPS IMAGE SWITCH

EHAL1B
             GROUPS LIGHTS SWITCH

EHAL2
             GROUPS IMAGE SWITCH

EHAL3
             GROUPS IMAGE SWITCH

EIGEN
             GETIME POWER SETIME

EIGENRGD
             DIAGQ HESSRGD

EIGENROT
             DIAGQ HESSROT

EIGENXYZ
             DIAGQ HESSIAN

EIMPROP
             GROUPS

EIMPROP1
             GROUPS

EIMPROP2
             GROUPS

EIMPROP3
             GROUPS


EIMPTOR
             GROUPS

EIMPTOR1
             GROUPS

EIMPTOR2
             GROUPS

EIMPTOR3
             GROUPS

ELJ
             ELJ0A ELJ0B

ELJ0A
             GROUPS IMAGE SWITCH

ELJ0B
             GROUPS LIGHTS SWITCH

ELJ1
             ELJ1A ELJ1B

ELJ1A
             GROUPS IMAGE SWITCH

ELJ1B
             GROUPS LIGHTS SWITCH

ELJ2
             GROUPS IMAGE SWITCH

ELJ3
             GROUPS IMAGE SWITCH

EMBED
             BNDERR CHIRER CHKSIZE COORDS DMDUMP
             DSTMAT EIGEN EXPLORE FRACDIST FREEUNIT
             GETIME GYRATE IMPOSE LOCERR MAJORIZE
             METRIC NUMERAL PRTXYZ REFINE RMSERROR
             SETIME TORSER VDWERR

EMM3HB
             EMM3HB0A EMM3HB0B

EMM3HB0A
             GROUPS IMAGE SWITCH

EMM3HB0B
             GROUPS LIGHTS SWITCH

EMM3HB1
             EMM3HB1A EMM3HB1B

EMM3HB1A
             GROUPS IMAGE SWITCH

EMM3HB1B
             GROUPS LIGHTS SWITCH

EMM3HB2
             GROUPS IMAGE SWITCH

EMM3HB3
             GROUPS IMAGE SWITCH

EMPOLE
             EMPOLE0A EMPOLE0B

EMPOLE0A
             GROUPS IMAGE INDUCE ROTMAT ROTPOLE
             SWITCH

EMPOLE0B
             EREAL ERECIP INDUCE ROTMAT ROTPOLE

EMPOLE1
             EMPOLE1A EMPOLE1B

EMPOLE1A
             DROTMAT DROTPOLE EMPIK1 GROUPS IMAGE

INDUCE
             ROTMAT ROTPOLE SWITCH

EMPOLE1AX
             GROUPS IMAGE INDUCE ROTMAT ROTPOLE
             SWITCH

EMPOLE1B
             EREAL1 ERECIP1 INDUCE ROTMAT ROTPOLE
             TORQUE

EMPOLE2
             EMPOLE2B

EMPOLE2B
             DROTMAT DROTPOLE EMPIK1 GROUPS IMAGE

INDUCE
             ROTMAT ROTPOLE SWITCH

EMPOLE3
             EMPOLE3A EMPOLE3B

EMPOLE3A
             GROUPS IMAGE INDUCE ROTMAT ROTPOLE
             SWITCH

EMPOLE3B
             EREAL ERECIP INDUCE ROTMAT ROTPOLE

ENERGY
             BOUNDS EANGANG EANGLE EBOND EBUCK
             ECHARGE ECHGDPL EDIPOLE EGAUSS EGEOM
             EHAL EIMPROP EIMPTOR ELJ EMETAL
             EMM3HB EMPOLE EOPBEND EOPDIST ERXNFLD

ESOLV
             ESTRBND ESTRTOR ETORS EUREY

EXTRA
             PISCF

EOPBEND
             GROUPS

EOPBEND1
             GROUPS

EOPBEND2
             EOPBEND2B GROUPS

EOPBEND3
             GROUPS

EOPDIST
             GROUPS

EOPDIST1
             GROUPS

EOPDIST2
             GROUPS

EOPDIST3
             GROUPS

EPME
             BSPLINE FFTFRONT

EPME1
             BSPLINE FFTBACK FFTFRONT


EPUCLC
             ANORM

EREAL
             ERFC IMAGE SWITCH

EREAL1
             ERFC IMAGE SWITCH TORQUE TORQUE1

ERECIP1
TORQUE

ERF
             ERFCORE

             ERFC
             ERFCORE

ERFIK
D1D2 RFINDEX

ERFINV
ERF FATAL

ERROR
             FATAL TRIMTEXT

ERXNFLD
             ERFIK IJK_PT ROTMAT ROTPOLE SWITCH

ERXNFLD3
             ERFIK IJK_PT ROTMAT ROTPOLE SWITCH

ESOLV
             BORN EGBSA0A EGBSA0B SURFACE

ESOLV1
             BORN BORN1 EGBSA1A EGBSA1B SURFACE

ESOLV2
             EGBSA2A EGBSA2B

ESOLV3
             BORN EGBSA3A EGBSA3B SURFACE

ESTRBND
             GROUPS

ESTRBND1
             GROUPS

ESTRBND2
             GROUPS

ESTRBND3
             GROUPS

ESTRTOR
             GROUPS

ESTRTOR1
             GROUPS

ESTRTOR2
             GROUPS

ESTRTOR3
             GROUPS

ETORS
             GROUPS

ETORS1
             GROUPS


ETORS2
             GROUPS

ETORS3
             GROUPS

EUREY
             GROUPS

EUREY1
             GROUPS

EUREY2
             GROUPS

EUREY3
             GROUPS

EWALDCOF
             ERFC

EXPLORE
             INITER MIDERR SIGMOID TOTERR

FFTBACK
             CFFTB

FFTFRONT
             CFFTF

FFTSETUP
             CFFTI

FIELD
             GETPRM PRMKEY

FRACDIST
             TRIMTEXT

FREEUNIT
             FATAL

GDA
             DIFFEQ FINAL FREEUNIT GDA1 GDA2

GDA3
             GDASTAT GETTEXT GETXYZ INITIAL
             MECHANIC NEXTARG NUMERAL PRTXYZ RANDOM
             TNCG UPCASE VERSION WRITEOUT

GDA1
            GRADIENT HESSIAN

GDA2
            GRADIENT

GDA3
            HESSIAN

GDASTAT
            ENERGY GYRATE WRITEOUT

GEODESIC
             MINPATH SORT3

GETHYDRO
             PDBATM

GETIME
             CLOCK

GETINT
             BASEFILE CONNECT FREEUNIT MAKEXYZ NEXTARG
             READINT SUFFIX VERSION

GETKEY
             FATAL FREEUNIT GETTEXT SUFFIX TRIMTEXT
             UPCASE

GETMOL2
            BASEFILE FREEUNIT NEXTARG READMOL2 SUFFIX
             VERSION

GETNUMB
             TRIMTEXT

GETPDB
            BASEFILE FREEUNIT NEXTARG READPDB SUFFIX
            VERSION

GETPRB
             DIST2 DOT GETTOR VCROSS

GETPRM
             FREEUNIT GETTEXT INITPRM NEXTARG READPRM
             SUFFIX UPCASE VERSION

GETSEQ
             GETWORD TRIMTEXT UPCASE

GETSEQN
             GETTEXT GETWORD UPCASE

GETSIDE
             PDBATM

GETTOR
             DIST2

GETXYZ
            BASEFILE FREEUNIT NEXTARG READXYZ SUFFIX
            VERSION

GRADIENT
            BOUNDS EANGANG1 EANGLE1 EBOND1 EBUCK1
            ECHARGE1 ECHGDPL1 EDIPOLE1 EGAUSS1 EGEOM1
            EHAL1  EIMPROP1 EIMPTOR1 ELJ1 EMETAL1
            EMM3HB1 EMPOLE1 EOPBEND1 EOPDIST1 ERXNFLD1
            ESOLV1 ESTRBND1 ESTRTOR1 ETORS1 EUREY1
            EXTRA1 PISCF

GRADRGD
            GRADIENT

GRADROT
            GRADIENT ROTLIST

HANGLE
            NUMERAL

HBOND
            NUMERAL

HDIPOLE
            NUMERAL

HESSIAN
             BORN BOUNDS EANGANG2 EANGLE2 EBOND2
             EBUCK2 ECHARGE2 ECHGDPL2 EDIPOLE2 EGAUSS2
             EGEOM2 EHAL2 EIMPROP2 EIMPTOR2 ELJ2
             EMETAL2 EMM3HB2 EMPOLE2 EOPBEND2 EOPDIST2
             ERXNFLD2 ESOLV2 ESTRBND2 ESTRTOR2 ETORS2
             EUREY2 EXTRA2 FATAL PISCF

HESSRGD
            GRADRGD RIGIDXYZ

HESSROT
            GRADROT MAKEXYZ

HIMPTOR
            NUMERAL

HSTRTOR
            NUMERAL

HTORS
            NUMERAL

HYBRID
            HANGLE HATOM HBOND HCHARGE HDIPOLE

HIMPTOR
            HSTRBND HSTRTOR HTORS HVDW

IMPOSE
            CENTER QUATFIT RMSFIT

INDUCE
            INDUCE0A INDUCE0B

INDUCE0A
             FATAL IMAGE PRTERR SWITCH

INDUCE0B
             FATAL PRTERR UDIRECT1 UDIRECT2 UMUTUAL1
            UMUTUAL2

INEDGE
            ERROR

INERTIA
            JACOBI

INITER
            LOCERR TORSER

INITIAL
            COMMAND INITRES PRECISE PROMO

INITROT
             FATAL NEXTARG ROTCHECK ROTLIST

INTEDIT
            FIELD FINAL FREEUNIT GEOMETRY GETINT
            GETWORD INITIAL MAKEXYZ PRTINT TRIMTEXT
            UPCASE VERSION ZHELP ZVALUE

INTXYZ
            FINAL FREEUNIT GETINT INITIAL PRTXYZ
            VERSION

INVBETA
            BETAI GAMMLN

INVERT
             FATAL

IPEDGE
            ERROR

KANGANG
            GETTEXT UPCASE

KANGLE
            GETTEXT NUMERAL UPCASE

KATOM
            GETNUMB GETSTRING GETTEXT UPCASE

KBOND
            GETTEXT KENEG NUMERAL UPCASE


KCHARGE
            GETTEXT UPCASE

KDIPOLE
            GETTEXT NUMERAL UPCASE

KENEG
            GETTEXT NUMERAL UPCASE

KEWALD
            EWALDCOF FATAL FFTSETUP GETTEXT MODULI
            UPCASE

KIMPROP
            GETTEXT NUMERAL UPCASE

KIMPTOR
            GETTEXT NUMERAL TORPHASE UPCASE

KMPOLE
            GETTEXT NUMBER NUMERAL RANDOM SORT3

UPCASE
KOPBEND
            GETTEXT NUMBER NUMERAL UPCASE

KOPDIST
            GETTEXT NUMERAL UPCASE

KORBIT
            GETTEXT NUMERAL UPCASE

KPOLAR
            GETTEXT UPCASE

KSOLV
            GETTEXT GETWORD KBOND UPCASE

KSTRBND
            GETTEXT UPCASE

KSTRTOR
            GETTEXT NUMERAL UPCASE

KTORS
            GETTEXT NUMERAL TORPHASE UPCASE

KUREY
            GETTEXT NUMERAL UPCASE

KVDW
            GETTEXT NUMBER NUMERAL UPCASE

LBFGS
            FGVALUE GETTEXT LBFGS1 UPCASE WRITEOUT

LBFGS1
            LBFGS2

LIGHTS
             FATAL SORT2 SORT5

LMSTEP
            PRECISE QRSOLVE

LOCALMIN
            GRADIENT SCAN1 SCAN2 TNCG WRITEOUT

LOCALRGD
            OCVM PSSRGD1 WRITEOUT

LOCALROT
            OCVM PSSROT1 WRITEOUT

MAJORIZE
            GETIME GYRATE RMSERROR SETIME

MAKE27
            CELLATOM

MAKEINT
            ADJACENT FATAL GEOMETRY GETTEXT UPCASE

MAKEPDB
            ATTACH FREEUNIT GETHYDRO GETSIDE NUMERAL

PDBATM
            READSEQ VERSION

MAKEXYZ
            XYZATM

MAPCHECK
            FREEUNIT NUMERAL PRTXYZ VERSION

MAXWELL
            ERFINV RANDOM

MDINIT
            FREEUNIT GETTEXT GETWORD GRADIENT LATTICE

MAXWELL
            MDREST NUMERAL RANVEC READDYN

UPCASE
            VERSION

MDREST
            INVERT

MDSAVE
             FATAL FREEUNIT NUMERAL PRTDYN PRTXYZ

SUFFIX
            VERSION

MEASFN
            ERROR TRIPLE VCROSS VECANG VNORM

MEASFP
            DOT ERROR VCROSS VECANG VNORM

MEASFS
            DOT ERROR VECANG VNORM

MEASPM
            VCROSS

MECHANIC
            ACTIVE ANGLES ATTACH BONDS CLUSTER
            CUTOFFS FATAL FIELD KANGANG KANGLE

KATOM
            KBOND KCHARGE KDIPOLE KEWALD

KIMPROP
            KIMPTOR KMETAL KMPOLE KOPBEND

KOPDIST
            KORBIT KPOLAR KSOLV KSTRBND

KSTRTOR
            KTORS KUREY KVDW LATTICE

MOLECULE
            MUTATE ORBITAL RESTRAIN RINGS

            SMOOTH TORSIONS UNITCELL

MERGE
             FATAL GETREF

MIDERR
            BNDERR CHIRER LOCERR TORSER

MINIMIZ1
            GRADIENT

MINIMIZE
            FINAL FREEUNIT GETXYZ GRADIENT INITIAL
            LBFGS MECHANIC MINIMIZ1 NEXTARG PRTXYZ
            VERSION WRITEOUT

MINIROT
            FINAL FREEUNIT GETINT GRADROT INITIAL
            INITROT LBFGS MECHANIC MINIROT1 NEXTARG
            PRTINT VERSION WRITEOUT

MINIROT1
            GRADROT MAKEXYZ

MINRIGID
            FINAL FREEUNIT GETXYZ GRADRGD INITIAL
            LBFGS MECHANIC MINRIGID1 NEXTARG ORIENT

PRTXYZ
            VERSION WRITEOUT

MINRIGID1
            GRADRGD RIGIDXYZ

MMID
            DERIVS

MODECART
            CLIMBXYZ EIGENXYZ GETREF IMPOSE MAKEREF

MODESRCH
            CLIMBER EIGENROT MAKEINT MAKEREF MAPCHECK

MODETORS
            CLIMBROT EIGENROT MAKEXYZ

MODETORS
            CLIMBROT EIGENROT GETREF IMPOSE MAKEINT
            MAKEREF

MODULI
            BSPLINE DFTMOD

MOLECULE
            SORT SORT3

MUTATE
            GETTEXT UPCASE

NEIGHBOR
            DIST2 ERROR

NEWATM
            ADDBOND XYZATM

NEWTON
            FINAL FREEUNIT GETTEXT GETXYZ GRADIENT
            INITIAL MECHANIC NEWTON1 NEWTON2 NEXTARG
            PRTXYZ TNCG UPCASE VERSION WRITEOUT

NEWTON1
            GRADIENT

NEWTON2
            HESSIAN

NEWTROT
            FINAL FREEUNIT GETINT GETTEXT GRADROT
            INITIAL INITROT MECHANIC NEWTROT1 NEWTROT2

NEXTARG
            PRTINT TNCG UPCASE VERSION
            WRITEOUT

NEWTROT1
            GRADROT MAKEXYZ

NEWTROT2
            HESSROT MAKEXYZ

NORMAL
            RANDOM


NUCBASE
            ZATOM

NUCCHAIN
            NUCBASE ZATOM

NUCLEIC
            BASEFILE CONNECT DELETE FIELD FREEUNIT
            GETKEY GETSEQN INITIAL MAKEINT MAKEXYZ
            MOLECULE NEXTARG NUCCHAIN PRTINT PRTSEQ
            PRTXYZ TRIMTEXT VERSION WATSON

NUMBER
            TRIMTEXT

NUMGRAD
            FVALUE

OCVM
            FGVALUE GETTEXT PRECISE UPCASE WRITEOUT

OLDATM
            ADDBOND FATAL

OPTIMIZ1
            GRADIENT

OPTIMIZE
            FATAL FINAL FREEUNIT GETXYZ GRADIENT
            INITIAL MECHANIC NEXTARG OCVM OPTIMIZ1
            PRTXYZ VERSION WRITEOUT

OPTIROT
             FATAL FINAL FREEUNIT GETINT GRADROT
            INITIAL INITROT MECHANIC NEXTARG OCVM

OPTIROT1
            PRTINT VERSION WRITEOUT

OPTIROT1
            GRADROT MAKEXYZ

OPTRIGID
             FATAL FINAL FREEUNIT GETXYZ GRADRGD
            INITIAL MECHANIC NEXTARG OCVM OPTRIGID1

ORIENT
            PRTXYZ VERSION WRITEOUT

OPTRIGID1
            GRADRGD RIGIDXYZ

ORBITAL
             FATAL GETTEXT PIPLANE UPCASE

ORIENT
            XYZRIGID

OVERLAP
            SLATER

PATH
            FINAL GETXYZ IMPOSE INITIAL INVERT
            LBFGS MECHANIC NEXTARG ORTHOG PATH1
            POTNRG WRITEOUT

PATH1
            POTNRG

PATHPNT
            OCVM TRANSIT WRITEOUT

PATHSCAN
            PATHPNT SADDLE1 TANGENT

PATHVAL
            IMPOSE

PDBXYZ
            DELETE FIELD FINAL FREEUNIT GETNUMB
            GETPDB INITIAL PRTXYZ RIBOSOME SORT
            UPCASE VERSION

PIPLANE
             FATAL

PISCF
            JACOBI OVERLAP PIALTER PITILT

PITILT
            OVERLAP PIMOVE

PLACE
            DIST2 ERROR GETPRB GETTOR INEDGE

POTNRG
            GRADIENT

POWER
            RANDOM

PRECOND
            CHOLESKY COLUMN

PRESSURE
            LATTICE

PRMKEY
            GETTEXT GETWORD POTOFF UPCASE

PROCHAIN
            GETTEXT PROSIDE UPCASE ZATOM

PROJCT
            DOT

PROSIDE
            ZATOM

PROTEIN
            BASEFILE CONNECT DELETE FIELD FINAL
            FREEUNIT GETKEY GETSEQ INITIAL MAKEINT
            MAKEXYZ NEXTARG PROCHAIN PRTINT PRTSEQ

PRTXYZ
            TRIMTEXT VERSION

PRTDYN
            FREEUNIT

PRTERR
            FREEUNIT PRTINT PRTXYZ VERSION

PRTINT
            VERSION

PRTMOL2
            VERSION

PRTMSI
            VERSION

PRTPDB
            VERSION

PRTPRM
            NUMBER

PRTSEQ
            VERSION

PRTXMOL
            VERSION

PRTXYZ
            VERSION

PSS
            ACTIVE FINAL GETTEXT GETXYZ IMPOSE
            INITIAL INITROT MAKEINT MAKEREF MECHANIC
            MODECART MODETORS NEXTARG PSSMIN PSSWRITE
            SIGMOID UPCASE

PSS1
            GRADIENT

PSS2
            HESSIAN

PSSMIN
            PSS1 PSS2 TNCG WRITEOUT

PSSRGD1
            GRADRGD RIGIDXYZ

PSSRIGID
            FINAL FREEUNIT GETTEXT GETXYZ IMPOSE
            INITIAL MAKEREF MECHANIC NEXTARG NUMERAL
            OCVM ORIENT PRTXYZ PSSRGD1 RGDSRCH
            RIGIDXYZ SIGMOID UPCASE VERSION WRITEOUT

PSSROT
            FINAL GETINT GETTEXT IMPOSE INITIAL
            INITROT MAKEREF MAKEXYZ MECHANIC MODETORS
            NEXTARG OCVM PSSROT1 PSSWRITE UPCASE
            WRITEOUT

PSSROT1
            GRADROT MAKEXYZ

PSSWRITE
            FREEUNIT NUMERAL PRTXYZ VERSION

PSSWRITE
            FREEUNIT NUMERAL PRTXYZ VERSION

PTINCY
            DOT EPUCLC PROJCT ROTANG

QUATFIT
            JACOBI

RADIAL
            FINAL FREEUNIT GETWORD GETXYZ IMAGE
            INITIAL LATTICE MOLECULE NUMERAL READXYZ
            TRIMTEXT UNITCELL VERSION

RANDOM
            CALENDAR GETTEXT UPCASE

RANVEC
            RANDOM

RATTLE
             FATAL IMAGE PRTERR

RATTLE2
             FATAL IMAGE PRTERR

READBLK
             FATAL FREEUNIT GETWORD NUMERAL


READDYN
             FATAL VERSION

READINT
             FATAL GETTEXT GETWORD NEXTTEXT TRIMTEXT
            VERSION

READMOL2
             FATAL GETTEXT GETWORD SORT TRIMTEXT
             UPCASE VERSION

READPDB
             FATAL FIXPDB GETTEXT TRIMTEXT UPCASE
            VERSION

READPRM
             FATAL GETNUMB GETSTRING GETTEXT GETWORD
            NUMERAL PRMKEY TORPHASE TRIMTEXT UPCASE

READSEQ
             FATAL GETNUMB GETTEXT TRIMTEXT VERSION

READXYZ
             FATAL GETTEXT GETWORD NEXTTEXT SORT
            TRIMTEXT VERSION

REFINE
            INITER LBFGS MIDERR TOTERR WRITEOUT

REPLICA
             FATAL

RESTRAIN
             FATAL GEOMETRY GETTEXT UPCASE

RGDSRCH
            CLIMBRGD EIGENRGD RIGIDXYZ

RIBOSOME
            ADDBOND ADDSIDE FATAL FINDATM FREEUNIT
            NEWATM OLDATM PRTSEQ VERSION

RINGS
            ANGLES BONDS FATAL TORSIONS

RMSERROR
            TRIMTEXT

ROTANG
            DOT VCROSS

ROTCHECK
            ROTLIST

ROTLIST
             FATAL

SADDLE
             FATAL FINAL FREEUNIT GETTEXT GETXYZ
            IMPOSE INITIAL MAKEINT MAKEXYZ MECHANIC
            NEXTARG PATHPNT PATHSCAN PATHVAL PRTXYZ
            READXYZ SADDLE1 SEARCH TANGENT UPCASE
            VERSION

SADDLE1
            GRADIENT

SADDLES
            ERROR IPEDGE TRIPLE

SCAN
            ACTIVE FINAL FREEUNIT GETXYZ INITIAL
            INITROT LOCALMIN MAKEINT MAPCHECK MECHANIC
            MODESRCH NEXTARG NUMERAL READXYZ VERSION

SCAN1
            GRADIENT

SCAN2
            HESSIAN

SDAREA
            SURFATOM

SDSTEP
            GRADIENT MDSAVE MDSTAT RATTLE RATTLE2

SDAREA
            SDTERM

SDTERM
            NORMAL

SEARCH
            FGVALUE

SETIME
            CLOCK

SHAKEUP
            GETNUMB GETTEXT GETWORD UPCASE

SLATER
            ASET BSET CJKM POLYP

SMOOTH
            GETTEXT NEXTARG UPCASE

SNIFFER
            FINAL FREEUNIT GETREF GETXYZ GRADIENT
            INITIAL MAKEREF MECHANIC NEXTARG PRTXYZ

SNIFFER1
            VERSION WRITEOUT

SNIFFER1
            GRADIENT

SOAK
            DELETE FREEUNIT IMAGE LATTICE MAKEREF
            MERGE MOLECULE READXYZ SUFFIX UNITCELL
            VERSION

SPACEFILL
            ACTIVE CONNOLLY FIELD FINAL GETTEXT
            GETXYZ INITIAL KATOM KVDW NEXTARG
            UPCASE

SPECTRUM
            BASEFILE FREEUNIT INITIAL NEXTARG SUFFIX
            VERSION

SQUARE
            GETTEXT LMSTEP PRECISE QRFACT RSDVALUE
            TRUST UPCASE WRITEOUT

SUFFIX
            TRIMTEXT

SUPERPOSE
            FIELD FINAL FREEUNIT GETTEXT GETXYZ
            IMPOSE INITIAL KATOM PRTXYZ UPCASE
            VERSION

SURFACE
             FATAL SORT2

SURFATOM
             FATAL SORT2

SWITCH
            REPLICA

SYBYLXYZ
            FINAL FREEUNIT GETMOL2 INITIAL PRTXYZ
            VERSION

SYMMETRY
            CELLATOM

TANGENT
            PATHPNT SADDLE1

TESTGRAD
            ENERGY FINAL GETTEXT GETXYZ GRADIENT
            INITIAL MECHANIC NEXTARG UPCASE

TESTHESS
            ENERGY FINAL FREEUNIT GETTEXT GETXYZ
            GRADIENT HESSIAN INITIAL MECHANIC NEXTARG
            NUMGRAD UPCASE VERSION

TESTLIGHT
            EBUCK EBUCK1 ECHARGE ECHARGE1 EGAUSS
            EGAUSS1 EHAL EHAL1 ELJ ELJ1
            EMM3HB EMM3HB1 FINAL GETIME GETXYZ
            INITIAL LIGHTS MECHANIC NEXTARG SETIME

TESTROT
            ENERGY FINAL GETINT GRADROT INITIAL
            INITROT MAKEXYZ MECHANIC NEXTARG

TIMER
            ENERGY FINAL GETIME GETTEXT GETXYZ
            GRADIENT HESSIAN INITIAL MECHANIC NEXTARG
            SETIME UPCASE

TIMEROT
            ENERGY FINAL GETIME GETINT GETTEXT
            GRADROT HESSROT INITIAL INITROT MECHANIC
            NEXTARG SETIME UPCASE

TNCG
            FGVALUE GETTEXT HMATRIX PISCF SEARCH

TNSOLVE
            UPCASE WRITEOUT

TNSOLVE
            FGVALUE PRECOND

TORSIONS
             FATAL

TORUS
            ERROR GETTOR

TOTERR
            BNDERR CHIRER LOCERR TORSER VDWERR

TRIANGLE
             FATAL

TRIPLE
            DOT VCROSS

TRUST
            PRECISE RSDVALUE

UDIRECT2
             ERFC IMAGE SWITCH

UMUTUAL2
             ERFC IMAGE SWITCH

UNITCELL
            GETTEXT GETWORD UPCASE

VAM
            CIRPLN DEPTH DIST2 DOT ERROR
            GENDOT MEASFN MEASFP MEASFS MEASPM
            TRIPLE VCROSS VNORM

VDWERR
            LIGHTS

VECANG
            ANORM DOT TRIPLE

VERLET
            GRADIENT MDSAVE MDSTAT PRESSURE RATTLE
            RATTLE2 TEMPER

VERSION
            LOWCASE NEXTARG TRIMTEXT

VIBRATE
            DIAGQ FATAL FINAL FREEUNIT GETXYZ
            HESSIAN INITIAL MECHANIC NEXTARG NUMERAL
            PRTXYZ VERSION

VIBROT
            DIAGQ FINAL GETINT HESSROT INITIAL
            INITROT MECHANIC

VNORM
            ANORM

VOLUME
            CONNOLLY

VOLUME1
             FATAL

VOLUME2
             FATAL

WATSON
            OCVM ORIENT POTOFF WATSON1 WRITEOUT

WATSON1
            GRADRGD RIGIDXYZ

WRITEOUT
            FREEUNIT NUMERAL PRTINT PRTXYZ VERSION

XTALERR
            ENERGY XTALMOVE XTALPRM

XTALFIT
            FINAL GETXYZ INITIAL MECHANIC NEXTARG
            SQUARE XTALERR XTALPRM XTALWRT

XTALLAT1
            ENERGY LATTICE

XTALMIN
            FINAL FREEUNIT GETXYZ GRADIENT INITIAL
            LATTICE MECHANIC NEXTARG OCVM PRTXYZ
            TNCG VERSION WRITEOUT XTALLAT1 XTALMOL1 
            XTALMOL2

XTALMOL1
            GRADIENT

XTALMOL2
            HESSIAN

XTALMOVE
            LATTICE

XTALPRM
            BOUNDS LATTICE MOLECULE

XYZEDIT
            ACTIVE CUTOFFS DELETE FIELD FINAL
            FREEUNIT GETXYZ INERTIA INITIAL INSERT
            KATOM MAKEREF MERGE PRTXYZ RANDOM
            SOAK SORT SORT4 VERSION

XYZINT
            FINAL FREEUNIT GETTEXT GETXYZ INITIAL
            MAKEINT NEXTARG PRTINT READINT UPCASE
            VERSION

XYZPDB
            FIELD FINAL FREEUNIT GETXYZ INITIAL
            KATOM MAKEPDB MOLECULE PRTPDB VERSION

XYZRIGID
            JACOBI ROTEULER

XYZSYBYL
            BONDS FINAL FREEUNIT GETXYZ INITIAL

PRTMOL2
            VERSION

ZATOM
             FATAL

ZVALUE
            MAKEXYZ TRIMTEXT




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department of chemistry University of Cambridge