[gmx-users] Umbrella Sampling Pull code Problem

2012-08-31 Thread Steinbrecher, Thomas (IPC)
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 cod

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

2012-09-14 Thread Steinbrecher, Thomas (IPC)
Dear Gromacs users, a while ago I have sent out a message regarding different distance measurements in the pull code vs. those made by g_dist. Thanks to everybody who responded and observed the same problem. I am still somewhat puzzled. Several users suggested that this is connected to the 'sig