[gmx-users] PEO and OPLS-AA FF in gmx

Justin A. Lemkul jalemkul at vt.edu
Fri Sep 25 17:32:12 CEST 2009

lammps lammps wrote:
> Hi,
> I want to simulate a PEO chain in water using OPLs-AA FF in Gromacs.
> I have created a .PDB file using Material Studio, but I seems that the 
> pdb2gmx can not dealt with it because of the error" Residue 'xx' not 
> found in residue topology database"
> The question is how can I obtain the .top and .gro file in the framework 
> of OPLS-AA FF. Any suggestion is appreciated.

You have to derive parameters for yourself:


There are a few scripts in the User Contributions section that make efforts to 
do this for you, but you still have to demonstrate that the parameters are valid.


> Thanks in advance.
> -- 
> wende
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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