[gmx-users] PME-T.Integration

[David van der Spoel]

On Tue, 7 Sep 2004 acorrea at unisa.it wrote:

>I am studing the association of a ion pair in benzene with T.Integration: 
>free_energy = yes in .mdp file
>
>I am using PME for electrostatic interaction but I found this grompp's warning:
>
>"You are using lattice sum electrostatics with free energy integration.
>  This might give wrong results, since the lattice contribution to the free
>  energy not calculated."
>
>So, is it ok to use PME for my simulation?
>

I think you shold read "might" as "will" in the above statement. 
Someone please correct me if I'm wrong...



-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. 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
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