AMBER Archive (2004)

Subject: Re: AMBER: Amber: Equilibrated DMSO solvent box

From: Jiten (jiten_at_postech.ac.kr)
Date: Wed Mar 24 2004 - 07:37:30 CST

Hai,

It is available at http://pharmacy.man.ac.uk/amber/

All the best,

JIten
----- Original Message -----
From: "Marco Aurelio Correia Preto" <mcpreto_at_fc.up.pt>
To: <amber_at_scripps.edu>
Sent: Wednesday, March 24, 2004 8:32 PM
Subject: AMBER: Amber: Equilibrated DMSO solvent box

> Dear Amber users:
>
> Our group has been trying to performe simulation in DMSO, but, until now,
all our tryes to equilibrate a solvent bos of DMSO have been unsucessfull!
Our major problem has been with density convergence (the target density of
1.1 is still far)!!! We have been trying with diferent potential (P2, OPLS,
and others). I'm still using Amber6!
>
>
> I have some questions:
> Does anyone have a equilibrated box of this solvent?
> If so, wich potential have been used and how was the equilibration
performed?
> Where can I find (if available) a equilibrated box? (this one is probalby
asking to much :) ).
>
> Thanks to all
>
> Marco Preto
> Ph. D. student
> FCUP-Porto
> Portugal
>
> email: mcpreto_at_fc.up.pt
>
>
>
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