[gmx-users] Potential for Frozen atoms

[Mark Abraham]

On Thu, Apr 17, 2014 at 5:54 AM, sukriti002 <sukriti002 at e.ntu.edu.sg> wrote:

> Actually I just want to find out potential between two Cu2+ ions, but as
> gromacs doesn't allow total charge to be a non zero value,


No. This is allowed. Whether you'd want to is another matter.

I had to add two
> sulphate ions. So I kept 2 sulphate ions at a distance more than cutoff
> distance from each copper ion as well as from each other.
>

You're doing the wrong and/or over-complicated thing on several levels. Try
http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy

Mark


> Regards
> Sukriti
>
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