Hello users, I followed the tutorial steps to do umbrella sampling of GROMACS Tutorial, (This is the tutorial site http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/index.html) and get the PMF is close to -50 kcal/mol. However, when I put amber99sb parameter instead of gromos96 53a6 parameter, without changing the other parameters and steps，the result is about -35 kcal/mol. I don't know why the difference is so large between them, and i need your help for explaining what is the reason for the difference, simply because I changed the force filed, or some other possible causes.
thanks, guoman
-- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
