[gmx-users] opls parameters

[Komath Damodaran]

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?

 

Thanks very much!

Dam

-------------------------------------------

Komath Damodaran

Scientist, Computational Chemistry

Telik, Inc.

3165 Porter Drive

Palo Alto, CA 94304

Tel: (650) 845-7838, Fax: 650-845-7800

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