Dear Chris, thanks for this information. What you describe is exactly the situation I ran into. I have a very sharp maximum close to the binding site which is not sampled well with a weak force while in bulk the weak force looks fine.
Daniel Dear Daniel: It is perfectly fine to use different force constants for different umbrellas. This is commonly done, for example, when you have a very sharp maximum in your PMF and you need to place a few umbrellas at and near this maximum with very strong force constants in order to get good sampling. Chris. ________________________________________ From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Kortzak, Daniel <d.kort...@fz-juelich.de> Sent: 12 February 2015 22:58 To: gromacs.org_gmx-users@maillist.sys.kth.se Subject: [gmx-users] Variable force constant in umbrella sampling Dear gromacs users, I have again some question regarding umbrella sampling. Is it ok to use different force constants in the different umbrella runs? So far I only read papers where they keep it constant but for me it could be useful to vary this along the reactioncoordinate. Best, Daniel ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender), Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
