Re: [gmx-users] PMF calculation

2013-08-19 Thread Justin Lemkul
On 8/19/13 12:27 PM, Za Pour wrote: Dear gmx-users Iwould like to calculate the PMF between two nanotubes covered with some molecules. To do that, one nanotube has to be held fixedly and another one is supposed to be moved as a rigid entity. To generate configurations, for fixed nanotube

Re: [gmx-users] PMF calculation using g_wham using different simulation boxes

2009-12-02 Thread Justin A. Lemkul
Li Jianguo wrote: Hi I am trying to calcualte the potential of mean force between two polyatomic particles using umbrella potential and the g_wham command. I need to run multiple windows from close to far inter-particle distance. To save time, I used smaller box sizes for those windows wit

回复： Re: [gmx-users] PMF calculation

2007-01-11 Thread xi zhao
Dear Mr Mark Abraham: Can you tell us the details of performing PMF procedures? Thank you very much! Best wish for you! Mark Abraham <[EMAIL PROTECTED]> 写道： > Dear all, > I am working on a tripeptide and would like to calculate Potential > Mean Force for the tripeptide. Suggestions to cal

Re: [gmx-users] PMF calculation

2007-01-07 Thread Mark Abraham
> Dear all, > I am working on a tripeptide and would like to calculate Potential > Mean Force for the tripeptide. Suggestions to calculate PMF are > awaited. How about looking for PMF in the manual and reading what it has to say there? Mark ___ gmx-use