[gmx-users] octane

David van der Spoel spoel at xray.bmc.uu.se
Tue Mar 19 16:25:04 CET 2002

On Tue, 19 Mar 2002, Anton Feenstra wrote:

>I'm wondering whether octane would fall in the 'small hydrocarbon'
>regime, where the standard GROMOS97 forcefield still holds, or
>whether I could better use Erik Lindahl's ffG43a2x 'extended' version
>for long hydrocarbons... Any opinions on this?
Test it!

I've recently done some octanol simulations with Peter Tieleman's 
parameters, and found that for bulk octanol the density is not correct 
(5-6% off). This was with Ryckaert Bellemans dihedrals.

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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