AMBER Archive (2003)

Subject: Re: AMBER: NaCl ion pairs in TIP3P water box

From: Pascal Auffinger (P.Auffinger_at_ibmc.u-strasbg.fr)
Date: Thu Sep 25 2003 - 08:30:08 CDT

May be you could use another water model and adapted ion parameters.
For us, the SPC/E water model gives "acceptable" results for KCl solutions
even at 1.0M. Yet, the balance between all the forces present in these
systems that is certainly also concentration dependent is far from being
clearly established.

Good luck,

pascal

________________________
pascal auffinger
ibmc-cnrs
15 rue rené descartes
f-67084 strasbourg cedex
france

tel: (33) 388 41 70 49
mob: (33) 616 98 55 07
fax: (33) 388 60 22 18

e-mail: p.auffinger_at_ibmc.u-strasbg.fr
http://www-ibmc.u-strasbg.fr/upr9002/westhof/biblio_pascal.html
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