[gmx-users] (no subject)
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jan 18 08:58:35 CET 2006
rob yang wrote:
> I've got a rudimentary question about gromos torsion parameters.
> the gromos parameter is of the following format:
> gd_1 2.67 -1.0 1
> name force constant phase shift multiplicity
>> From the gromos paper, they've listed the torsion terms as
> In a given .top file, one would parameterize the torsion of i, j, k, l by:
> i j k l gd_1
> so my question is that: does that mean for any torsion, there's only
> *one* term associated with it in the gromos forcefield? In contrast,
> oplsa allows up to 6 terms in the following form:
> V1/2(1+cos(x))+V2/2(1-cos(2x)) + V3/2(1+cos(3x))...
Yes that's correct, although you could in principle add multiple
torsions I think.
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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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