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

S. W. Chiu schiu at ncsa.uiuc.edu
Wed May 14 00:38:01 CEST 2003

  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
405 N. Mathews
Urbana, IL 61801

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

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