[gmx-users] PME-T.Integration

acorrea at unisa.it acorrea at unisa.it
Tue Sep 7 20:55:35 CEST 2004

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?


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