Hi All I have generated several PMF curves for the one system using umbrella sampling. In the first part of the curve (barrier region) I use a high force constant with small intervals between the windows. The latter part of the curve I use a lower force constant with larger window spacing. Anyway I have a few issues that I need clarifying: 1 - Can you have too much overlap between windows? 2 - Does the distribution at each window have to centered around the desired r0? (If not does this affect the free energy?) 3- If you over sample one particular window, will it affect the curve?
Many thanks GAvin -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
