[gmx-users] Organic Molecules

Dallas Warren dallas.warren at vcp.monash.edu.au
Tue Sep 14 03:20:21 CEST 2004

>It seems to me that some of you are using gromacs to model polymers. I 
>would like to do this also with small PEO molecules. However Gromacs gives 
>me errors in writing the gro file. Should I be using a different force 
>field? How do I get one and put it into gromacs?

You need to generate/calculate the force field parameters for the EO atoms 
first for which every force field you are using.  I haven't noticed anyone 
that has done so for the current up to day ones within GROMACS, though may 
be OPLS?

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9083
When the only tool you own is a hammer, every problem begins to resemble a nail.
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