[gmx-users] how to create a PEO Residue database
lammp2forum at gmail.com
Sun Sep 27 16:39:01 CEST 2009
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.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users