[gmx-users] aqueous 1-propanol potentials for GMX?

David van der Spoel spoel at xray.bmc.uu.se
Thu May 23 19:50:09 CEST 2002

On Wed, 22 May 2002, Ed Castner wrote:

>	I'd like to do aqueous propanol simulations using GMX 3.1.  I notice that
>there are methanol and ethanol files, but not for propanol.  The only force
>fields I'm aware of tested for propanol are Jorgensen group OPLS, 1986 &
>1996; and Allinger group work in early 1980s.  Has anybody worked up an
>improved aqueous propanol force field?  How about one for just neat liquid
>propanol?  And lastly, can it be implemented in GMX3?
You can use the prodrg server to make an initial topology (link on gromacs 
website) and then modify the .top file to match the OPLS. See chapter 5 in 
the manual.

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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