Re: [gmx-users] BAR gives different result than TI

2012-07-07 Thread Michael Shirts
The implementation of BAR in gromacs is pretty hard for me to follow because of how everything is stored noncompactly in the histogram. In 4.6, both can be computed from the same dhdl.xvg file, so it might be easier to track down possible bugs. On Fri, Jun 29, 2012 at 2:24 PM, David van der Spoel

[gmx-users] BAR gives different result than TI

2012-07-04 Thread Michael Brunsteiner
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

[gmx-users] BAR gives different result than TI

2012-06-29 Thread David van der Spoel
Hi, we've been trying to do free energy calculations for solvation of two small molecules in water, n-butylamine (NBA) and diethyl-ether (DEE). For one of them the result with BAR (using Justin's tutorial) is significantly different from TI: BAR TI Exper. (kJ/mol) NBA -11.1