> Dear all > > i am trying to simulate a zinc-finger peptide using explicit solvent and g43a1 > forcefield and backbone constraints . I have managed to simulate using coulomb cut off for electrostatics. But i would also like to simulate using > PME. when i run the simulation at step 0 it gives constraint failure and stops. i am at a loss. > > I am attaching the mdp file and the log file > I would very much appreciate any help
I can't see anything obviously wrong with the .mdp file. Check using diff that the differences between it and whatever you modified it from are what you expect. Answering the following questions might illuminate the situation - What is your starting point? Are you using the configuration you intend to use? Can you do a cut-off simulation from that point? Mark _______________________________________________ gmx-users mailing list [EMAIL PROTECTED] http://www.gromacs.org/mailman/listinfo/gmx-users 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
