AMBER Archive (2006)

Subject: Re: AMBER: Ethanol

From: Rita Cassia (Rita.Cassia_at_gmx.de)
Date: Wed Nov 22 2006 - 03:33:24 CST

Thank you, Francois!

I'd read the email that you had mentioned and i'll try to do it.

Regards,
Rita
-------- Original-Nachricht --------
Datum: Fri, 17 Nov 2006 15:19:15 +0100
Von: FyD <fyd_at_u-picardie.fr>
An: amber_at_scripps.edu
Betreff: Re: AMBER: Ethanol

> 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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