Re: [gmx-users] GPUs and umbrella sampling

2011-07-27 Thread Jochen Hub
On 7/18/11 Jul 18,5:37 PM, Guido Polles wrote: Hi everybody, I noticed that GPU version of gromacs do not support the pull code, hence i suppose g_wham cannot be used to extract a PMF. I would like to just ask if somebody could suggest or give any hint about the way to do umbrella sampling

[gmx-users] GPUs and umbrella sampling

2011-07-18 Thread Guido Polles
Hi everybody, I noticed that GPU version of gromacs do not support the pull code, hence i suppose g_wham cannot be used to extract a PMF. I would like to just ask if somebody could suggest or give any hint about the way to do umbrella sampling and extract a PMF without pull code, so that I will

Re: [gmx-users] GPUs and umbrella sampling

2011-07-18 Thread XAvier Periole
Yes, include the harmonic restrain(s) directly into the topology. Then you may convert the info (distance(s), angle(s)) into the g_wham format (which I do not know but should be reasonably easy) or use another script to get your PMF or make you own ... it is possible. On Jul 18, 2011,