AMBER Archive (2004)

Subject: AMBER: Amber: Equilibrated DMSO solvent box

From: Marco Aurelio Correia Preto (mcpreto_at_fc.up.pt)
Date: Wed Mar 24 2004 - 05:32:31 CST

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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