[gmx-users] Gibbs Energy Calculation, Water/Octanol Partioning

[Dallas Warren]

Justin,

> Have you tried using the sd integrator?  That's what the authors of this paper
> used.  I don't know if there are stability issues with md vs. sd, but it's a
> starting point.

That does appear to be the issue.  We have repeated the pentane in octanol lambda runs and it completed without any errors.  Going back now to repeat a few other things, and will report back once have checked everything out.

Catch ya,

Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
+61 3 9909 9304
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When the only tool you own is a hammer, every problem begins to resemble a nail.