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SROT a b c d theta

This command must be followed by four 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 to which the bond should be twisted. The angle is a floating point number, and should be given a decimal point.

This command is different to ROTA, because it sets the torsion angle to an absolute value, not just twisting it by a certain amount. This is why it requires four atom numbers.

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department of chemistry University of Cambridge