[gmx-users] Na+ in OPLS
lindahl at csb.stanford.edu
Tue Apr 27 22:15:02 CEST 2004
I would certainly use Johan (Åqvist)'s parameters - we've tested them
in other systems, and they work great. Both of the entries are from
Bill Jorgensens original force field files, so just the fact that one
of the has a higher number (and is newer) should be a good lead...
On Apr 27, 2004, at 8:21 PM, David wrote:
> On Tue, 2004-04-27 at 17:32, parinald at unsl.edu.ar wrote:
>> If I run NaCl in water and dmso whitch must to use?
>> opls_407 22.98977 ; Na+ Aqvists cation
>> opls_405 22.98977 ; Na+ JACS 106, 903 (1984)
>> Thank you.
> I think Jorgensen himself uses Aqvist's parameters.
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> -- David.
> David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596, 75124 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
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