van Bemmelen wrote:
Hi guys,
Probably too simple for you guys, but I just need to be sure:
Am I right if I say that a GROMOS96 proper dihedral with all parameters
set to 0 (done automatically by grompp) is exactly equivalent to no
proper dihedral at all, both with respect to all the energy terms and
with respect to the dynamics? Or is there some catch I haven't thought
of?
that's correct, unless you would be doing FEP with the B state different.
Thanks,
Jeroen
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
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