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
T
Hi Sundar,
Just add 0.748 Cl-
But you might want to go back through your workflow and the topology
resulting from it, to see how you ended up with a non-integer charge.
It is sort of unphysical.
Cheers,
Tsjerk
On Tue, Dec 13, 2011 at 11:59 AM, Sundargenesan wrote:
> Dear GROMACS users,
>
>
>
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 ch
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