On Mon, Aug 05, 2002, Marc DOBLER wrote:
>
> i would like to make simulations in an alcoholic box.
> before spending some time to build a new box,
> maybe it is possible to find one available, which is already equilibrated.
>
> here shall i find such one (all-atom model, methanol and/or ethanol box) ?
See Section 2.7 ("Solvent models", pp. 20-21) of the Amber7 Users' Manual.
In particular, on p. 21 there are detailed instructions for setting up a
simulation in methanol.
...dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Sun Aug 04 2002 - 22:31:40 PDT
