[gmx-users] Umbrella Sampling Pull code Problem

Dear Gromacs users, I have encountered a strange problem when trying to set up umbrella sampling simulations using gromacs 4.5.3. My system contains two groups with a COM distance of 1.95 nm (all distances measured by g_dist). Trying to set up the first US window, I use the following pull

Re: [gmx-users] Umbrella Sampling Pull code Problem

) thomas.steinbrec...@kit.edu To: gmx-users@gromacs.org gmx-users@gromacs.org Cc: Sent: Friday, 31 August 2012, 19:45 Subject: [gmx-users] Umbrella Sampling Pull code Problem Dear Gromacs users, I have encountered a strange problem when trying to set up umbrella sampling simulations using gromacs 4.5.3

Re: [gmx-users] Umbrella Sampling Pull code Problem

On Fri, Aug 31, 2012 at 1:45 PM, Steinbrecher, Thomas (IPC) thomas.steinbrec...@kit.edu wrote: However, when I make the following two changes in my input file: pull_start = no pull_init1 = 1.95 which should (?) amount to an equivalent setup, a very different trajectory results in