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.war...@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-boun...@gromacs.org [mailto:gmx-users-
> boun...@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.
> sp...@xray.bmc.uu.se    http://folding.bmc.uu.se
> --
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