[gmx-users] (no subject)
nextgame at hotmail.com
Tue Jan 17 23:06:33 CET 2006
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))...
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