On 13/12/2011 9:59 PM, Sundargenesan wrote:
Dear GROMACS users,
Total charge of my system:
Including chain 1 in system: 2041 atoms 207 residues
Including chain 2 in system: 2036 atoms 206 residues
Including chain 3 in system: 44 atoms 1 residues
Now there are 4121 atoms and 414 residues
Total mass in system 46007.483 a.m.u.
*Total charge in system 0.748 e*
Is it possible to make charge in system zero and how?
http://www.gromacs.org/Documentation/Errors#System_has_non-zero_total_charge
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