Pawan Kumar wrote:
Hello sir,
Thanks for your reply.
I have used this .mdp file. Is there anything wrong in the mdp file
which I am using ?
No, but the manner in which you are using groups in that .mdp file isn't
consistent with the way you've defined them in your index file - like I
said last time:
You can't have the same atom in multiple groups used for the same
purpose within mdrun (e.g. T-coupling or energy). I guess you've
constructed your index file in a manner that is inconsistent with
your use of it.
The GROMACS error message could certainly be more helpful here - naming
the groups and what you're using them for, but in your case this is not
impeding your troubleshooting.
Mark
_______________________________________________
gmx-users mailing list [email protected]
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
