Berk, > The problem could be in the constraints. > Gromacs 3 constrains the forces during EM by adding c*f to the coordinates, > constraining those and then dividing the constraint displacement by c. > This limits the accuracy. > > In Gromacs 4 I have implemented force constraining for LINCS and SETTLE. > This seems to improve the accuracy a lot.
I'm running without constraints. Can you explain in a little more detail what you mean here? c*f, where c is what? Why is this done? I know "to constrain the forces" but it's not clear to me what the incentive is. > Could you check if using Gromacs 4 solves your problems? I'll check and see. Thanks, David > Berk. > > > ________________________________ > Express yourself instantly with MSN Messenger! MSN Messenger > _______________________________________________ > 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 > _______________________________________________ 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
