Blaise Mathias-Costa wrote:
hello all,
In my ligand enzyme simulation, I have given *energygrps: protein non
protein. *The reason is that when I gave energygrps* *give as : Protein
DRG SOL CL, the mdrun stopped at 560ps saying that the system is
physically unrealistic!
The identity of energy groups merely change the accounting and
reporting, not the calculation. Whatever caused your problem is
something else.
Mark
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php