[gmx-users] Na+ in OPLS

[Erik Lindahl]

Hi,

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...

Cheers,

Erik

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.
>>
>> _______________________________________________
>> gmx-users mailing list
>> gmx-users at gromacs.org
>> http://www.gromacs.org/mailman/listinfo/gmx-users
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-users-request at gromacs.org.
> -- 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
> spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 
> +
>
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.