AMBER Archive (2006)

Subject: Re: AMBER: Ethanol

From: FyD (fyd_at_u-picardie.fr)
Date: Fri Nov 17 2006 - 08:19:15 CST

Quoting Rita Cassia <Rita.Cassia_at_gmx.de>:

> i would like to know if somebody has tried to solvate a molecule in
> an ethanol box.
>
> I would be very glad if someone can help me.

The 1st step is to get the charge values. You can choose a single or
two conformation RESP fit for Ethanol. You have charge values for
Ethanol in R.E.DD.B. (based on single or two conformation RESP fit).

The 2nd step is the solvate ethanol by itself.
You equilibrate at constant volume and then cosntant pressure.

See http://amber.ch.ic.ac.uk/archive/200405/0056.html

regards, Francois

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