[gmx-users] Octanol

David van der Spoel spoel at xray.bmc.uu.se
Tue Oct 14 14:32:44 CEST 2008

Edson Fauth Vargas Filho wrote:
> Hello all!
> I 'm working with a protein and I would like to make a system with 
> octanol. I tried to use the archives that are on line at Gromacs Wiki - 
> User contributions, but this solvent was constructed to OPLS. Then my 
> sistem is very slow.
> My query is if is there any MDP, TOP and/or GRO to octanol that I could 
> use with 43a1 force field?
You can write it yourself in ten minutes. Chapter 5 of the manual.

> Thanks in advance,
> Regards,
> Edson Fauth.
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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