gmx3 at hotmail.com
Wed Oct 2 16:55:49 CEST 2002
I have improved the gen_pad and pdih2idih routines of pdb2gmx.
All angles and dihedrals are now generated only one way instead of two way.
This simplifies the code a lot as we don't need to remove double angles,
dihedrals and impropers. Only double exclusions have to be removed, which
occur in e.g. phenyl rings. Maybe this is not correct for some force fields
when fudgeQQ is used?
I have added the possibility to have multiple dihedrals on the same four
in the rtp. Now some exotic rtp entries in several force fields will be
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