[gmx-users] Re: PME-T.Integration

david.evans at ulsop.ac.uk david.evans at ulsop.ac.uk
Wed Sep 8 10:59:20 CEST 2004


Based on this posting, I've been thinking that the real space part of
the electrostatic contribution to 
dv/dl is calculated when using PME, but the reciprocal part isn't.


I guess the overall significance of this would depend on your system,
but it's basically bad news in terms of getting accurate
electrostatic information.
Obviously I'm not a developer, so somebody please correct this if I'm


> "You are using lattice sum electrostatics with free energy
>  This might give wrong results, since the lattice contribution to
the free
>  energy not calculated."

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