[gmx-users] opls parameters

Mark Abraham Mark.Abraham at anu.edu.au
Sat Dec 2 22:23:30 CET 2006

Komath Damodaran wrote:
> Hi All,
> I am trying to build the itp file for a molecule. I would like to use 
> the opls force field. The ffoplsaa.atp contains the atom types as 
> opls_xxx. But the ffoplsbon.itp which contains the bond-angle-dihedral 
> parameters does not use the opls_xxx convention. Is there a way to 
> identify the bond/angle/torsion parameters of a set of opls_xxx atoms?

There ought to be a mapping somewhere... ffoplsaanb.itp has opls_xxx and 
then some other stuff, but it doesn't all work... weird.


More information about the gromacs.org_gmx-users mailing list