Hi David,
i saw your recent post in the gmx mailing list about "BAR gives different result than TI" i wonder did you get any good answers to this queston so far!? i was also trying to do some free energy calculations, with BAR i seem to get the correct answer (compared to expt and literature) but there still seems to be some issues - see: http://lists.gromacs.org/pipermail/gmx-users/2012-June/072867.html also, i assume you used soft core potentials ... i remember quite a while ago i compared results for free energies of solvation using either sc_power=1 or 2 ... and the results of (as i am sure, converged) calculations differed significantly. but this was a while ago and in the meantime things might have changed. another point: you write that your "numbers seem to have converged pretty good" ... the molecules you use are obviously flexible and i recall talking once to a this guy from some software company, they had done extensive FE calculations and he told me that their main problem was getting converged results for the gas-phase leg of the simulations, in your mail you only gave the net-results for the two molecules, how do the two separate calculations (mutation in vacuum and mutation in solvent) compare? cheers michael =============================== Why be happy when you could be normal? -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
