Re: [gmx-users] Re: g_rmsf

2011-02-08 Thread Mark Abraham
On 9/02/2011 4:52 PM, bharat gupta wrote: Tsjerk, Sorry for asking that .. actually I made a silly mistake while selecting residues.. After plotting the graphs for common regions I found that first 100 amino acids shows a lot of fluctuations (compared to the one without any loop insertion) ..

Re: [gmx-users] Re: g_rmsf

2011-02-08 Thread bharat gupta
Tsjerk, Sorry for asking that .. actually I made a silly mistake while selecting residues.. After plotting the graphs for common regions I found that first 100 amino acids shows a lot of fluctuations (compared to the one without any loop insertion) ... Does the insertion caused a great change in t

Re: [gmx-users] Re: g_rmsf

2011-02-08 Thread Tsjerk Wassenaar
We can't know that. We don't have your files (and we don't want them). Check what you did, and what index groups you have. Write out the structure for the index group and have a look. We're not a substitute for your brain here... :p Cheers, Tsjerk On Wed, Feb 9, 2011 at 6:20 AM, bharat gupta wr

Re: [gmx-users] Re: g_rmsf

2011-02-08 Thread bharat gupta
Thanks for the advice and while creating the index file for first 100 common residues it found that both structures shows different no.of atoms. .. how is that possible ?? On Tue, Feb 8, 2011 at 9:00 PM, Tsjerk Wassenaar wrote: > Hi Bharat, > > You can do it with post-processing the data you obt

Re: [gmx-users] Re: g_rmsf

2011-02-08 Thread bipin singh
You calculate rmsf of both proteins separately and then plot them together and look the region of your interest.. On Wed, Feb 9, 2011 at 10:28, bharat gupta wrote: > I used the -res option ... and I got the rmsf in terms of residues but > still the problem is that the two structures contain

Re: [gmx-users] Re: g_rmsf

2011-02-08 Thread Tsjerk Wassenaar
Hi Bharat, You can do it with post-processing the data you obtain from g_rmfs, if it's okay that the fit uses all residues in either case. Otherwise, you can make an two index files, including only the residues that are common to both. Hope it helps, Tsjerk On Wed, Feb 9, 2011 at 5:58 AM, bhara

Re: [gmx-users] Re: g_rmsf

2011-02-08 Thread bharat gupta
I used the -res option ... and I got the rmsf in terms of residues but still the problem is that the two structures contain different amount of residues due to loop replacement in one structure.. In that case how shall proceed to check the effect of loop insertion on the overall topology of the pro

Re: [gmx-users] Re: g_rmsf

2011-02-08 Thread bipin singh
try -res option On Wed, Feb 9, 2011 at 08:51, Justin A. Lemkul wrote: > > > bharat gupta wrote: > >> Actually after loop incorporation I want to check which region of the >> protein shows much deviation , which I think can be done by plotting rmsf >> values from both proteins.. but the problem h

Re: [gmx-users] Re: g_rmsf

2011-02-08 Thread Justin A. Lemkul
bharat gupta wrote: Actually after loop incorporation I want to check which region of the protein shows much deviation , which I think can be done by plotting rmsf values from both proteins.. but the problem here is that one structure which contains loops has more no. of atoms as compared to

Re: [gmx-users] Re: g_rmsf

2011-02-08 Thread bharat gupta
Actually after loop incorporation I want to check which region of the protein shows much deviation , which I think can be done by plotting rmsf values from both proteins.. but the problem here is that one structure which contains loops has more no. of atoms as compared to other str. without loop in

Re: [gmx-users] Re: g_rmsf

2011-02-08 Thread Justin A. Lemkul
bharat gupta wrote: Hi, I want to calculate the RMSF of residues and not of protein ... how can this be done with g_rmsf.. Also I want to see the rmsf of certain residues .. for which I created the .ndx file containint those residues only .. and after using g_rmsf with index file gives th