Himanshu Khandelia wrote:
Hi,
How does GROMACS handle PME calculations if the system has non-zero charge.
Does it automatically apply a neutralizing charge density ?
A little searching with Google would have found you the answers...
http://www.gromacs.org/pipermail/gmx-users/2004-May/010509.html
http://wiki.gromacs.org/index.php/Errors#System_has_non-zero_total_charge
Mark
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