From: yxiong_at_mail.ccnu.edu.cn
Date: Tue Nov 25 2003 - 01:24:23 CST
Dear sir,
I need generate the topology file of CHARMM force field by myself for new
molecule. I have two questions:
(1)In the IC statement of CHARMM topology, many bond length,angle and dihedral
angle are defined. When I generate them by myself, Need I list all possible bond
length,angle and dihedral angle of that new moledcule? Or Need I only list the
least information which can decide the configuration of this molecule?
(2)there are some improper IC statement in the internal coordinate IC statements.
Could you please tell me which atom need being listed as improper IC statement?
Thank you!
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