rasoul nasiri wrote:
Hi
I want to use a solvent with two types molecules (for example linear and
cyclic Glucose form).
How can I fill box with them?
You can use genbox with mixed solvents.
I highly appreciate for advice given me!
Best Regards
Rasoul
On Sat, Jan 16, 2010 at 11:42 AM, David van der Spoel
<[email protected] <mailto:[email protected]>> wrote:
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.
[email protected] <mailto:[email protected]>
[email protected] <mailto:[email protected]> http://folding.bmc.uu.se
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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.
[email protected] [email protected] http://folding.bmc.uu.se
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