[gmx-users] Does gromacs use group-based charge groups in the PME method?

[S. W. Chiu]

Hi:
  In the Gromacs package, the rtp files have group-based charge groups
defined. When using the PME method, does Gromacs use these group-based
charge groups in calculations of the electrosatic interaction in the
real space and the fourier space? If so, will the electrostatic forces
for some atoms be doubly counted since some charge groups may have atoms
wihthin and outside the range of the real space cutoff?
-- 
See-Wing Chiu
4027 Beckman Institute
MC-251
405 N. Mathews
Urbana, IL 61801

Phone: 244-5818
Email: schiu at ncsa.uiuc.edu