[gmx-users] Tabulated potentials for dihedrals - regd

ramesh cheerla 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.

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