[gmx-users] Urey Bradley Parameters in GROMACS

PRADEEP VENKATARAMAN pvtulane at gmail.com
Fri Mar 26 18:12:52 CET 2010

Hello everyone,

I have a pdb file of a solvent molecule for which I need to generate a .itp

The solute is modeled using AMBER and I have topology file generated using

However, the solvent molecule has Urey Bradley parameters specified.

Since, I am new to GROMACS I wish to learn as to how an .itp could be
created from scratch to incorporate the aforesaid parameters.


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