[gmx-users] CHARMM27 topology for DOPC

[Krzysztof Kuczera]

Hi GMX Users,

I have generated a topology entry for the DOPC lipid for 
charmm27.ff/lipids.rtp
by copying and editing the entry of POPC. My DOPC has passed two simple 
tests
with gromacs-4.5.3 on a test structure of an isolated model  molecule 
(generated with CHARMM)

1) energy minimization produced a reasonable structure close to starting 
coordinates
2) all energy components agreed with CHARMM v. 27 results to at least 4 
digits.

I enclose my topology file; I would welcome
  - information about other DOPC topologies in GMX
  - critical comments
  - suggestions for more simple tests ( the 100 ns solvated bilayer 
simulation is already on my list)

Greetings
Krzysztof Kuczera

-- 
Krzysztof Kuczera
Departments of Chemistry and Molecular Biosciences
The University of Kansas
2010 Malott Hall
Lawrence, KS 66045
Tel: 785-864-5060 Fax: 785-864-5396 email: kkuczera at ku.edu
http://oolung.chem.ku.edu/~kuczera/home.html


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