[gmx-users] how to create a PEO Residue database

lammps lammps lammp2forum at gmail.com
Sun Sep 27 16:39:01 CEST 2009

Hi everyone,

The structural formula of PEO is CH3-- O- CH2 - CH2 - (O - -CH2 - CH2 )n - O
- -CH2 - CH2 - O - CH3

I have obtain all the OPLS-AA FF for PEO from a paper such as  atomtypes,
 bondtypes, angletypes, and dihedraltypes. Then I have a .PDB of PEO.  I
need a residuce to create .top and .gro.

The questions are

1. What is the suitable residuce datebase of PEO I must create myselt for
the command pdb2gmx conversing PDB to .top and .gro?

2. If there is a suitable residuce,  what file should I change except the

Any suggestion is appreciated. Thanks in advance.

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