AMBER Archive (2002)

Subject: Re: MD in alcohol

From: David Case (case_at_scripps.edu)
Date: Mon Aug 05 2002 - 00:31:40 CDT

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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