Re: [gmx-users] Analysis of enssemble of MD trajectories

2012-09-23 Thread James Starlight
Justin, Francesco, thanks for advises. James 2012/9/21 Justin Lemkul : > > > On 9/21/12 2:11 AM, James Starlight wrote: >> >> Dear collegues >> >> Thank for advices. Indeed Gromacs is able to analyse two trajectories >> with g_rms ( with the flags -f and -f2 ) but as the result I've obtain >> gr

Re: [gmx-users] Analysis of enssemble of MD trajectories

2012-09-21 Thread Justin Lemkul
On 9/21/12 2:11 AM, James Starlight wrote: Dear collegues Thank for advices. Indeed Gromacs is able to analyse two trajectories with g_rms ( with the flags -f and -f2 ) but as the result I've obtain graph with one rmsd plot so I'm not sure about implementation of that method. So I think that

Re: [gmx-users] Analysis of enssemble of MD trajectories

2012-09-21 Thread francesco oteri
the former > and something like 80% is cranked out by the later Vs 0.4 and 5% meaning no > change) > > > > Hope that helps, and if I am wrong about something somone corrects me. > > > > Stephan Watkins > > > > ---- Original-Nachricht ---- > >> Datum:

Re: [gmx-users] Analysis of enssemble of MD trajectories

2012-09-20 Thread James Starlight
Datum: Thu, 20 Sep 2012 14:06:40 +0400 >> Von: James Starlight >> An: Discussion list for GROMACS users >> Betreff: [gmx-users] Analysis of enssemble of MD trajectories > >> Dear Gromacs Users! >> >> >> I'm working with the enssemble of the MD trajec

Re: [gmx-users] Analysis of enssemble of MD trajectories

2012-09-20 Thread lloyd riggs
change) Hope that helps, and if I am wrong about something somone corrects me. Stephan Watkins Original-Nachricht > Datum: Thu, 20 Sep 2012 14:06:40 +0400 > Von: James Starlight > An: Discussion list for GROMACS users > Betreff: [gmx-users] Analysis of enssemble of MD

Re: [gmx-users] Analysis of enssemble of MD trajectories

2012-09-20 Thread Justin Lemkul
On 9/20/12 6:06 AM, James Starlight wrote: Dear Gromacs Users! I'm working with the enssemble of the MD trajectories calculated for the common protein with the differences in the initial conditions in the case of each trajectory. Now I'd like to perform analysis of that enssemble of data. Fo

[gmx-users] Analysis of enssemble of MD trajectories

2012-09-20 Thread James Starlight
Dear Gromacs Users! I'm working with the enssemble of the MD trajectories calculated for the common protein with the differences in the initial conditions in the case of each trajectory. Now I'd like to perform analysis of that enssemble of data. For example I'de like to obtain RMSD as well as R