[gmx-users] RE: RE: Doubts over g_lie usage
t.dupree at unsw.edu.au
Tue Aug 14 07:58:26 CEST 2012
PME has a reciprocal component of the energy that cannot be calculated for each individual atom. Hence it can't be assigned to an energy group (at least that is my understanding).
I just use RF-0 to rerun the trajectory using a much larger cut off to try and account for the errors that way. At least RF gives the full electrostatic force out to the cut off.
The explanation really helps me understand LIE much more clearer.
What's the issue if I have used PME coulombtype? I have actually used PME.
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