Hi everyone,
My system contains one copper ion and one water molecule with no solvent. I
considered complete system as one group and freezed the system. But the
coordinates are not getting fixed. Also when i took the same mdp file with 2
copper ions instead of one cu and one water, the system was
You're just trying to measure a potential energy, so do it the right way
and don't get involved wiht making mistakes trying to freeze atoms. See
http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy
Mark
On Mon, Apr 21, 2014 at 7:38 AM, sukriti002 wrote:
> Hi everyone,
>
> My system
