[gmx-users] how to simulate a line charge

Bogdan Costescu bcostescu at gmail.com
Sat Aug 13 17:29:30 CEST 2011

On Sat, Aug 13, 2011 at 05:43, Amit Choubey <kgp.amit at gmail.com> wrote:
> The largest charge group contains 267 atoms. The maximum is 32.

Column 6 in the [atoms] section of the .top file defines the charge
group. If you want each atom to be in its own charge group, you can
set this to the same number as the atom number (column 1).


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