On Wed, Nov 02, 2011, pancham lal gupta wrote:
> i have got some structures after ligand replacement and i have got energy
> NaN in some of them.
> and i have checked my structure through 'checkoverlap' command in
> ptraj,there are some close contacts between atoms,
> since i have got these structure after ligand replacement so i can not
> make change in structures,
??? Why can't you make changes to the structures? For example, you can use a
text editor to make small changes to the coordinates of atoms that are causing
the problem. (Of course, you might also want to consider smarter algorithms
for making the ligand replacements as well.)
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 02 2011 - 05:00:04 PDT
