[gmx-users] Tabulated potentials for dihedrals - regd
rameshgromacs at gmail.com
Sun Jun 3 19:46:52 CEST 2012
Dear Gromacs experts,
I am planing to use tabulated potentials
for dihedral functional form Summn over 'n' 0.5*K [ ( Cos n(phi-phi0)] ,
Here 1<= n <= 3 . I have three different K values (i.e K1,K2,K3 ) one for
each 'n' value ( Here 'n' is multiplicity). I have generated table and
given the table number in dihedrals directive of the ffbonded.itp file,
According to my understanding one has to supply K ( force constant ) value
in addition to table number in topology. In my case I have three
different "K" values, which "k" value do I have to take, Can I take sum of
all the three "k" values or can I take arbitrary value.
Any help please.
Thank you in advance.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users