[gmx-users] CHARMM27 topology for DOPC

Krzysztof Kuczera kkuczera at ku.edu
Fri Mar 23 20:28:45 CET 2012

Hi GMX Users,

I have generated a topology entry for the DOPC lipid for 
by copying and editing the entry of POPC. My DOPC has passed two simple 
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 
2) all energy components agreed with CHARMM v. 27 results to at least 4 

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)

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

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