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ROTA a b theta

This command must be followed by two integers and a floating point number. The integers are atom numbers that define a torsion bond. This bond must not be cyclic, although the program does not check very carefully for this. Theta is the angle in degrees through which the bond should be twisted. The angle is a floating point number, and should be given a decimal point.

To set a torsion angle to an absolute value, use the SROT command.

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department of chemistry University of Cambridge