Re: [gmx-users] Differences between gmx bar and pymbar free energy

Hello again Scratch that, I had the input files numbered incorrectly for pymbar. Now all is well. Sorry for the confusion /PK 2015-10-08 13:22 GMT+02:00 Gmx QA : > Hi gmx-users > > I am running a series of free-energy of solvation calculations for small > molecules in water and octanol, to calc

[gmx-users] Differences between gmx bar and pymbar free energy

Hi gmx-users I am running a series of free-energy of solvation calculations for small molecules in water and octanol, to calculate partition coefficients. For this, I have set up a series of lambda-points in water and in octanol, and then haves used primarily gmx bar to evaluate the results. Usi