[gmx-users] tabulated potentials for dihedrals - regd
rameshgromacs at gmail.com
Fri May 18 21:27:40 CEST 2012
Dear Gromacs users,
I am using tabulated potentials for the dihedrals
of my system, the dihedral function I am using is Summn over 'n' 0.5*K [
( Cos n(phi-phi0)] , Here 1<= n <= 3 .
The C-O-C-C dihedral of my system has three folds those are n= 1 , 2, 3
and three different K ( force constant ) values one for each "n" value.
Here my doubt is while specifying the "k" value in the "ffbonded.itp" ,
Which K value do I have to take ? or can i take sum of all these "k"
values and mention that value in ffbonded.itp ?
Please help me in this regard,
Thank you in advance,
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