[gmx-users] Problem running free energy simulations

Hi all, I'm trying to determine the free energy of solvation for a molecule in n-octanol. I'm separately turning off the Coulomb and Lennard-Jones interactions as instructed in the free energy tutorial. The Lennard-Jones simulations keep on crashing for most values of lambda with the message:

Re: [gmx-users] Problem running free energy simulations

Sounds like the simulation is blowing up. How soon does it start crashing. Also, what configurations are you using to start your free energy simulations at each lambda? On Wed, Oct 2, 2013 at 10:31 PM, Jernej Zidar jernej.zi...@gmail.com wrote: Hi all, I'm trying to determine the free