Re: [gmx-users] Problem with umbrella sampling and g_wham

2011-12-27 Thread Eric LeGresley
recommended by you and your tutorial. Thanks again, Eric LeGresley - Original Message - From: "Justin A. Lemkul" To: "Discussion list for GROMACS users" Sent: Monday, 26 December, 2011 14:48:31 Subject: Re: [gmx-users] Problem with umbrella sampling and g_wham

Re: [gmx-users] Problem with umbrella sampling and g_wham

2011-12-26 Thread Justin A. Lemkul
Eric LeGresley wrote: Hello all, For some time now I have been unable to find a solution to my problem. I am attempting to do umbrella sampling on a protein ligand system. To generate the starting configurations, I use the following mdp file: title = Protein-ligand complex MD Simula

[gmx-users] Problem with umbrella sampling and g_wham

2011-12-26 Thread Eric LeGresley
Hello all, For some time now I have been unable to find a solution to my problem. I am attempting to do umbrella sampling on a protein ligand system. To generate the starting configurations, I use the following mdp file: title = Protein-ligand complex MD Simulation define = -DPOSRE