[gmx-users] BAR / g_bar problems

[Dallas Warren]

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
dallas.warren at monash.edu
+61 3 9903 9304
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a nail. 

> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-
> bounces at gromacs.org] 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.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
> --
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