[gmx-users] solvents in gmx
David van der Spoel
spoel at xray.bmc.uu.se
Tue Oct 18 09:48:51 CEST 2011
On 2011-10-17 22:58, Justin A. Lemkul wrote:
> Yao Yao wrote:
>> Hi Gmxers,
>> Is there a way I can check all the kinds of solvents in gromacs? Apart
>> from water, ethanol, ...,
>> are there any Glycerol, Treholose, ....
> There likely aren't many. Anything available would be in the force field
> subdirectory for whatever force field you want. Others may be available
> on the User Contributions section of the Gromacs website.
We have just submitted a paper about organic liquids. We provide boxes
for 146 liquids and corresponding topologies. The systems have been
equilibrated using GAFF and OPLS/AA. You can find these boxes at
http://virtualchemistry.org. Please check back later for information on
the corresponding paper.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
More information about the gromacs.org_gmx-users