[gmx-users] All molecules being coupled for free energy of self solvation simulation

Dear users, I am attempting to determine the free energy of self solvation of several small molecules. Starting with an equilibrated box of pure fluid (for example, ethanol - which I am calling thr) I am renaming all of the molecules except for the first in the .gro file SOL, then updating the .top

[gmx-users] Re: All molecules being coupled for free energy of self solvation simulation

I found the error, I had B states defined for my solvent molecules in the topology file. On Wed, Aug 14, 2013 at 2:47 PM, Brittany Zimmerman wrote: > Dear users, > I am attempting to determine the free energy of self solvation of several > small molecules. > Starting with an equilib