[gmx-users] how to simulate a line charge
kgp.amit at gmail.com
Sun Aug 14 00:19:49 CEST 2011
Thanks Bogdan, defining each atom as a charge group solves the grompp issue.
Also here the atoms interact via non-bonded potentials. I think its a better
way to simulate the line charge.
On Sat, Aug 13, 2011 at 8:29 AM, Bogdan Costescu <bcostescu at gmail.com>wrote:
> 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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