[gmx-users] solvent except water
David van der Spoel
spoel at xray.bmc.uu.se
Sat Jan 16 11:42:45 CET 2010
leila karami wrote:
> Dear David
> in genbox command system solvated by water molecule by default. but I
> want solvent except water.
> leila karami
OK, now I understand.
You can give to genbox any solvent that you like, provided that each
molecule consists of a single residue (the residue number is used to
distinguish molecules). In the gromacs distribution there are a couple
of other solvents present. Look in share/gromacs/top directory of your
installation (or roll your own).
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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