[gmx-users] Which force field is fit current simulation?

Erik Lindahl lindahl at sbc.su.se
Thu Dec 22 10:43:46 CET 2005

On Dec 22, 2005, at 10:37 AM, 主月 :) wrote:

> Hi everyone:
> In the manual it said "If you don’t know which one to select we  
> recommend Gromos96 for united-atom setups and
> OPLS-AA/L for all-atom parameters." also "GROMOS-96 is not,  
> however, recommended for use with long alkanes and lipids."
> Now i want to simulate very simple polymer polyethylene C300H602  
> and i will use CH2 as united atom. Which force field is fit current  
> simulation?

Neither. Polymer scientists have developed their own force fields  
using features like anisotropic united atoms. I'm certainly not an  
expert in that field, but you can download the Gromacs benchmarks and  
have a look at the d.polych2 system for an example.



Erik Lindahl  <lindahl at sbc.su.se>     Backup address:  
<erik.lindahl at gmail.com>
Assistant Professor, Computational Structural Biology
Stockholm Bioinformatics Center, Stockholm University, SE 106 91  
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214

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