> 1. No problem at all in vacuo? That with a 1 fs timestep and the sd > integrator? Strange then that your molecule is ok and the water is ok, > but they are unstable together. Perhaps your'e not getting any LJ > interactions (or not correct ones) between your solute and water? That's > where I would focus my efforts if I was you. I suppose it could also be > solute-solute LJ problems...
If I switch off electrostatics between CIP and water, the problem disappeared... Maybe it's really worth to use a smaller timestep for this system ... -- gmx-users mailing list [email protected] http://lists.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
