[gmx-users] PME-T.Integration

David van der Spoel spoel at xray.bmc.uu.se
Tue Sep 7 21:03:10 CEST 2004

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 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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