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Restraints file

The first line of a restraints file should read 'MODELLER5 VERSION: MODELLER FORMAT'. ('USER' format is no longer supported.)

After this, there is one entry per line. The format is free, except that the first character has to be at the beginning of the line. When the line starts with 'R', it contains a restraint, 'E' indicates a pair of atoms to be excluded from the calculation of the dynamic non-bonded pairs list, 'P' indicates a pseudo atom definition (Section 5.3.2), 'S' a symmetry restraint, and 'B' a rigid body.


Ben Webb 2008-05-05