Trivial question, how do the TI results compare? Catch ya,
Dr. Dallas Warren Drug Discovery Biology Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 [email protected] +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. > -----Original Message----- > From: [email protected] [mailto:gmx-users- > [email protected]] On Behalf Of David van der Spoel > Sent: Friday, 24 August 2012 11:22 PM > To: Discussion list for GROMACS users > Subject: [gmx-users] BAR / g_bar problems > > Hi, > > we have terrible problems to get reasonable results from BAR free > energy > calculations. We basically follow Justin's tutorial for solvation of > methanol, ethanol, diethyl-ether and neopentane in water using OPLS but > get very strange results. The free energy curves are here: > > http://folding.bmc.uu.se/images/koko.jpg > > Molecule Energy Exper > Methanol -8 -21 > Ethanol -9 -21 > Diethylether -11 -7 > Neopentane -10 +11 > > any clue? > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > [email protected] http://folding.bmc.uu.se > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Only plain text messages are allowed! > * 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 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
