[gmx-users] Dihedral with parameters set to zero

David van der Spoel spoel at xray.bmc.uu.se
Wed Jan 9 20:41:19 CET 2008

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 van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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