On 12/4/12 3:10 AM, Tsjerk Wassenaar wrote:
Hi Jia,
You can use trjconv for custom fitting, and then feed the fitted trajectory
to g_rms, not using fitting there. Either that's using -nofit or -fit none.
The same can be done in one step by using an index file with g_rms and choosing
that g
Hi Jia,
You can use trjconv for custom fitting, and then feed the fitted trajectory
to g_rms, not using fitting there. Either that's using -nofit or -fit none.
Cheers,
Tsjerk
On Tue, Dec 4, 2012 at 6:06 AM, Jia Xu wrote:
> Dear gromacs users,
> I have a trajectory of 500-atom system and
Dear gromacs users,
I have a trajectory of 500-atom system and would like to obtain RMSD of
all atoms but only aligned to residue 1-400 of a reference structure. Is
there any way to do this?
Thank you so much!
Regards,
Jia
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gro
On 11/2/12 7:11 PM, Peter C. Lai wrote:
Hi
I have sort of a noob question about when to fit and when not to fit when
computing rmsd and rmsf.
My use-case is to look at the motion of different domains of a protein
where there are atoms near the COM of the starting structure that remain
relativ
Hi
I have sort of a noob question about when to fit and when not to fit when
computing rmsd and rmsf.
My use-case is to look at the motion of different domains of a protein
where there are atoms near the COM of the starting structure that remain
relatively stable throughout the simulation accor
On 10/28/2012 05:52 PM, Christopher Neale wrote:
I thought you said that you have 1000 structures. It seems like you only have
6? Nevertheless, I am glad that trjcat worked for you.
I don't know what is going on with your RMSD values, but I suggest that you
start a separate post with a new sub
I thought you said that you have 1000 structures. It seems like you only have
6? Nevertheless, I am glad that trjcat worked for you.
I don't know what is going on with your RMSD values, but I suggest that you
start a separate post with a new subject line for that. I suspect that you need
to do
hello Chris:
thanks a lot for kind reply.
The outout for
for i in $(ls *pdb); do grep ^ATOM $i|wc -l; done |sort -n |head
is:
1838
1838
1838
1838
1838
1838
The output for
for i in $(ls *pdb); do grep ^ATOM $i|wc -l; done |sort -n |tail
is also:
1838
1838
1838
1838
1838
1838
It seems that t
First, please let me complain that you did not run those 2 commands and post
the full output with the line on which you entered the command (for each one).
Each command is expected to give you 10 lines of output, but you posted a
single group of 12 lines. That seems like unlikely output and just
On 10/28/2012 01:19 PM, Christopher Neale wrote:
How many atoms are in each .pdb file?
for i in $(ls *pdb); do grep ^ATOM $i|wc -l; done |sort -n |head
for i in $(ls *pdb); do grep ^ATOM $i|wc -l; done |sort -n |tail
Chris.
Hi Chris:
they are 1838 atoms in each PDB file and all of them are
How many atoms are in each .pdb file?
for i in $(ls *pdb); do grep ^ATOM $i|wc -l; done |sort -n |head
for i in $(ls *pdb); do grep ^ATOM $i|wc -l; done |sort -n |tail
Chris.
-- original message --
I've 1000 separate pdb files generated by other Rosetta and I would
like to calculate the RMS
hello:
I've 1000 separate pdb files generated by other Rosetta and I would
like to calculate the RMSD between them. I use command:
cat *.pdb > all
mv all all.pdb
to merge it.
then I use g_rms to calculate the rmsd between them:
g_rms -f all.pdb -s 0001.pdb -o rmsd.xvg
However, g_rms only
Hi,
Since gromos-forcefields are not strictly all-atom forcefields, there might be
a mismatch between atoms in the two structures.
Best,
Erik
24 aug 2012 kl. 15.35 skrev Hsin-Lin Chiang:
> Hi,
>
> For example, I have a A.pdb as a initial structure file.
> And I just used pdb2gmx on it to gen
Hi,
For example, I have a A.pdb as a initial structure file.
And I just used pdb2gmx on it to generate another B.pdb file with
GROMOS96 43a1 as its force filed.
Then I select C-alpha atoms to calculate RMSD.
echo 3 | g_rms -f B.pdb -s A.pdb
I suppose the RMSD value should be 0, but the value is
On 07/04/2012 08:34 PM, Mark Abraham wrote:
> On 5/07/2012 10:11 AM, Jan Domanski wrote:
>> (BTW, the g_rms -h mentions something about a '-debug flag' but it
>> seems not to be working.)
>
> See manual D.1 - the -debug flag takes an argument.
>
Ah, I see... yes, sorry.
>
> This is expected. Se
On 5/07/2012 10:11 AM, Jan Domanski wrote:
Hi,
I'm using gromacs 4.5.4 and I've got a detailed question on how the mass
weighting works.
Given a trajectory and a pdb from
http://code.google.com/p/mdanalysis/source/browse/testsuite/MDAnalysisTests/data/adk_oplsaa.pdb
http://code.google.com/p/mda
Hi,
I'm using gromacs 4.5.4 and I've got a detailed question on how the mass
weighting works.
Given a trajectory and a pdb from
http://code.google.com/p/mdanalysis/source/browse/testsuite/MDAnalysisTests/data/adk_oplsaa.pdb
http://code.google.com/p/mdanalysis/source/browse/testsuite/MDAnalysisTes
Dear Justin
Thank you very muchh
Sogol
From: Justin A. Lemkul
To: Kowsar Bagherzadeh ; Discussion list for GROMACS
users
Sent: Thursday, May 24, 2012 9:59 AM
Subject: Re: [gmx-users] g_rms -bm
On 5/24/12 7:24 AM, Kowsar Bagherzadeh wrote:
>
>
On 5/24/12 7:24 AM, Kowsar Bagherzadeh wrote:
Dear Users,
I am trying to analyze a ligand-protein simulation results. I read in the manual
that using g_rms command with –bm option produces a matrix of average bond angle
deviations. And only bonds between atoms in the comparison groups are
con
Dear Users,
I am trying to analyze a ligand-protein simulation results. I read in the
manual that using g_rms command with –bm option produces a matrix of average
bond angle deviations. And only bonds between atoms in the comparison groups
are considered. Does it mean that it is for the bon
Dear Users,
I am trying to analyze a ligand-protein simulation results. I read in the
manual that using g_rms command with –bm option produces a matrix of average
bond angle deviations. And only bonds between atoms in the comparison groups
are considered. Does it mean that it is for the bonds
Hi,
I'm using Gromacs 4.5.5 to simulate a protein in explicit solvent.
The simulation is running fine and I have collected 9 100ns simulations.
I'm eliminating the first 50 ns for equilibration and sheer data size.
What I want to do now is to cluster the simulations based on rmsd of
certain residue
Thanks Mark and Justin for your input. it works. For progeny, here's how:
1. In case of multiple, separate chains of protein, generate a *new* tpr X
that does not include chain information.
2. From X generate a new tpr file Y, consisting now only of the group under
scrutiny (for example, backbone.
On 13/09/2011 6:11 PM, Shay Teaching wrote:
Ok I tried that and it doesn't work:
There's a fundamental difference between chains/no-chains topology,
namely the existence of peptide bond between chains, and the different
protonation state on the termini.
In the chain-based topology there are sev
Ok I tried that and it doesn't work:
There's a fundamental difference between chains/no-chains topology, namely
the existence of peptide bond between chains, and the different protonation
state on the termini.
In the chain-based topology there are several termini, and less peptide
bonds.
This caus
Thanks, I'll try that, and post again if it works.
On Mon, Sep 12, 2011 at 6:20 PM, Justin A. Lemkul wrote:
>
>
> Shay Teaching wrote:
>
>> When I try to work the command on a small portion of the backbone it seems
>> to work just fine. But when I try the entire backbone (which is composed of
>>
Shay Teaching wrote:
When I try to work the command on a small portion of the backbone it
seems to work just fine. But when I try the entire backbone (which is
composed of several _separate_ chains) I am getting segmentation fault.
Any workaround for that, so I can use the entire backbone?
When I try to work the command on a small portion of the backbone it seems
to work just fine. But when I try the entire backbone (which is composed of
several *separate* chains) I am getting segmentation fault.
Any workaround for that, so I can use the entire backbone?
Thanks again,
-Shay
On Mon,
Shay Teaching wrote:
Hi all,
(Gromacs 4.0.7): I am trying to make rms matrix between one Wt
trajectory and one mutant trajectory using the following command:
g_rms -f wt.xtc -f2 mutant.xtc -s wt.tpr -m -fit rot+trans -n
wt_backbone.ndx
The file wt_backbone.ndx contains the backbone of the
Hi all,
(Gromacs 4.0.7): I am trying to make rms matrix between one Wt trajectory
and one mutant trajectory using the following command:
g_rms -f wt.xtc -f2 mutant.xtc -s wt.tpr -m -fit rot+trans -n
wt_backbone.ndx
The file wt_backbone.ndx contains the backbone of the protein (Backbone
indices ar
Dear Dr Tsjerk
Thank you for your notice
I was wrong,I read it again and understood it now :)
best
On Sat, Mar 19, 2011 at 3:46 PM, Tsjerk Wassenaar wrote:
> Hi Mohsen. These programs calculate quite different things. Please read
> their manpages. Read them better if you already read them once
Hi Mohsen. These programs calculate quite different things. Please read
their manpages. Read them better if you already read them once ;)
Cheers,
Tsjerk
On Mar 19, 2011 12:16 PM, "mohsen ramezanpour"
wrote:
Dear All
I have a trajectory(.xtc) and its corresponding .tpr file:
I used the follow
Dear All
I have a trajectory(.xtc) and its corresponding .tpr file:
I used the following commands separately but the results were
different,Why??
g_rms-f trajectory.xtc-s structure.tpr-n index.ndx-o
rms.xvg
I choosed group number 12 (drug in pulling problem) for two choose
On 09/03/11, shahid nayeem wrote:
> Hi Justin
> If I make an index group with backbone and CA C N O group of the
> concerned residues and then do least square fitting then do this
> fitting is equivalent to backbone fitting first and then translating
> to coincide CA of the residue of interest.
Hi Justin
If I make an index group with backbone and CA C N O group of the
concerned residues and then do least square fitting then do this
fitting is equivalent to backbone fitting first and then translating
to coincide CA of the residue of interest. Is there any other
programme developed for grom
On 7/03/2011 7:33 PM, Sergio Manzetti wrote:
Hello, I am doing a refolding experiment, but I re-experience the same
error. First of all, I use pdb2gmx for an input PDB structure, choose
OPLS/AA force field and vacuum settings (no waters).
Then I amke a box, and start simulations.
What I want
Sergio Manzetti wrote:
Hello, I am doing a refolding experiment, but I re-experience the same
error. First of all, I use pdb2gmx for an input PDB structure, choose
OPLS/AA force field and vacuum settings (no waters).
Then I amke a box, and start simulations.
What I want to do is to compare
Hello, I am doing a refolding experiment, but I re-experience the same
error. First of all, I use pdb2gmx for an input PDB structure, choose
OPLS/AA force field and vacuum settings (no waters).
Then I amke a box, and start simulations.
What I want to do is to compare the starting unfolded structu
shahid nayeem wrote:
Dear All
I want to calculate RMSD of one side chain residue from simulation
trajectory after full backbone alignment as well as translating to
coincide CA of the residue of interest. Is it possible to do with
g_rms both backbone alignment as well as translating to coincide
Dear All
I want to calculate RMSD of one side chain residue from simulation
trajectory after full backbone alignment as well as translating to
coincide CA of the residue of interest. Is it possible to do with
g_rms both backbone alignment as well as translating to coincide CA.
Another clarificatio
Hi Udi,
Square the numbers... It's Root Mean Square Deviation, right? But roots
don't add up like that.
Cheers,
Tsjerk
On Aug 12, 2010 12:02 AM, "udi" wrote:
Hi gromacs users,
I’m simulating a protein that consists of 5 domains. I have calculated the
whole protein’s backbone RMSD by enterin
Hi gromacs users,
I'm simulating a protein that consists of 5 domains. I have calculated the
whole protein's backbone RMSD by entering '4' twice.
Now, I would like to calculate the contribution of every domain i.e. if the
whole protein's RMSD in the first frame is 1nm, then how is this 1nm
distr
Hi Carla,
You'll have to use index groups to extract a trajectory and reference
that correspond. If you have those you can get on with the RMSD.
Cheers,
Tsjerk
On Mon, Mar 8, 2010 at 11:44 AM, Carla Jamous wrote:
> Hi everyone, please I just need a precision:
>
> I need to calculate the RMSD o
Hi everyone, please I just need a precision:
I need to calculate the RMSD of a trajectory by comparing it to a reference
structure that doesn't have the same number of atoms.
Gromacs is calculating the RMSD, but meanwhile it generates this
warning:"topology has 4839 atoms, whereas trajectory has 4
Hi Leila,
Try the -od option in g_rmsf.
Regards,
João
On Wed, Dec 9, 2009 at 8:56 AM, leila karami wrote:
> Hi
>
> g_rms gives us a xvg file containing rmsd vs time.
>
> I want obtain rmsd vs residue number.
>
> what option should be used with g_rms?
>
> Any help will highly appreciated!
>
> --
Hi Leila,
There is no such option. This has been discussed on the list quite
recently. You can try to be creative with index groups to get what you
want.
Cheers,
Tsjerk
On Wed, Dec 9, 2009 at 9:56 AM, leila karami wrote:
> Hi
>
> g_rms gives us a xvg file containing rmsd vs time.
>
> I want o
Hi
g_rms gives us a xvg file containing rmsd vs time.
I want obtain rmsd vs residue number.
what option should be used with g_rms?
Any help will highly appreciated!
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive
If you are changing the topic, please start a new thread to avoid confusion in
the archive.
When running g_rms, you choose the group for analysis; there is no default.
-Justin
nikhil damle wrote:
Hi,
I want to know, by default g_rms calculates RMSD on which atoms set -
backbone, all atoms
Hello,
Thank you for your reply. I used .tpr file genarated from grompp for
mdrun which generated the .trr file.
I have not specified xtc-grps.
Regards,
Nishtha
On Sat, Jan 24, 2009 at 11:02 PM, Tsjerk Wassenaar wrote:
> Hi,
>
> On Sat, Jan 24, 2009 at 12:04 PM, nishtha pandey
> wrote:
> >
Hi,
On Sat, Jan 24, 2009 at 12:04 PM, nishtha pandey wrote:
> Hello everyone,
> While trying to do the RMSD analysis of my trajectory
> file I am facing the error " Too many iterations in routine JACOBI". I have
> gone through the archives which suggests that such problem ari
nishtha pandey wrote:
Hello,
The molecule is not planar it is 3D. Also I would like to
mention that the same reference structure gave me result earlier. I
chose protein as group for least square fit and CA for RMSD calculation.
Thanks and regards,
try extracting the trajectory frame a
Hello,
The molecule is not planar it is 3D. Also I would like to mention
that the same reference structure gave me result earlier. I chose protein
as group for least square fit and CA for RMSD calculation.
Thanks and regards,
Nishtha
On Sat, Jan 24, 2009 at 4:51 PM, David van der Spoel
wr
nishtha pandey wrote:
Hi,
Thank you for your response. It is a protein molecule containing 610
amino acid residues.
you didn't answer my question.
please inspect the molecular structure at the time point where the error
occurs.
Thanks and regards,
Nishtha
On Sat, Jan 24, 2009 at 4:37
Hi,
Thank you for your response. It is a protein molecule containing 610
amino acid residues.
Thanks and regards,
Nishtha
On Sat, Jan 24, 2009 at 4:37 PM, David van der Spoel
wrote:
> nishtha pandey wrote:
>
>> Hello everyone,
>> While trying to do the RMSD analysis of my
nishtha pandey wrote:
Hello everyone,
While trying to do the RMSD analysis of my
trajectory file I am facing the error " Too many iterations in routine
JACOBI". I have gone through the archives which suggests that such
problem arises if there is mismatch between the refere
Hello everyone,
While trying to do the RMSD analysis of my trajectory
file I am facing the error " Too many iterations in routine JACOBI". I have
gone through the archives which suggests that such problem arises if there
is mismatch between the reference structure and trajector
Hi Tatsiana,
No.
g_rms requires the input trajectory and the reference structure to
match. Actually, the trajectory (if .xtc format) does not even contain
information regarding the atoms; only coordinates. Tools depend wholly
on the reference structure for information on atom/residue names, etc.
Hi,
i use g_rms to calculate rms,
as reference structure (-s) i use myprotein.pdb file
and trajectory (-f) is a trajectiry after MD MDprotein.pdb.
The thing is that myprotein.pdb and MDprotein.pdb have the same atoms BUT
their order within a residue is DIFFERENT.
example:
myprotein.pdb:
ATO
Hi Tania,
The boolean options to the gromacs programs are (usually) set using
(e.g.) -mw | -nomw
Cheers,
Tsjerk
On Sat, Nov 8, 2008 at 5:00 AM, Mark Abraham <[EMAIL PROTECTED]> wrote:
> Tatsiana Kirys wrote:
>>
>> Hi,
>>
>> i got strange results using g_rms.
>> Does it by default uses mass wei
Tatsiana Kirys wrote:
Hi,
i got strange results using g_rms.
Does it by default uses mass weighting for superposition?
I wrote my own script to calculate rmsd without mass weighting and it gives different results then using g_rms.
If it uses mass weighting for superposition how not not use it?
Hi,
i got strange results using g_rms.
Does it by default uses mass weighting for superposition?
I wrote my own script to calculate rmsd without mass weighting and it gives
different results then using g_rms.
If it uses mass weighting for superposition how not not use it? i tried select
"-mw
Hi Ricardo,
Please give your exact command lines and the error you're refering to.
The way it is now, you provide too little information for us to assess
the origin of your problem.
Cheers,
Tsjerk
On Tue, Sep 2, 2008 at 8:53 PM, Ricardo Soares <[EMAIL PROTECTED]> wrote:
> Hello everyone,
>
> I
Hello everyone,
I perform a simulation at 300K, then after 50 ns, I took the final
structure and performed another one, but now at 274K. How can I compare
this second trajectory's RMSD with the initial structure from the first
simulation (300K)?
If I compare with the first tpr file or the init
Hi everyone,
I need to compare a traj.xtc file from a simulation (say, A), with a
starting structure from *another* simulation (say, B). The protein is
the same, but the temperatures aren't.
I tried the fallowing, with no success:
g_rms -s simulation*A*.tpr -f simulation*B*.xtc
Any ideas?
Ok, solved it simply by using the confout.gro for another simulation
instead of its tpr file.
Thanks anyway!
--
___
Ricardo Oliveira dos Santos Soares
Post-graduation Student in Biological Physics
University of Sao Paulo - USP
Faculty of F
Hi JS RED,
This usually indicates that you have a mismatch between your reference
structure and your trajectory, which is logical as you extracted a
specific set of coordinates from the trajectory, but used an original
(complete) gro file.
Hope it helps,
Tsjerk
On Thu, May 8, 2008 at 9:18 AM, m
Hi all,
1)I made make_ndx file for my protein because i want to plot rmsd for specific
residues in protein, so I have givenlike this 1 & r 50-80
2)Then I have used trjcat -f 1ns.xtc 2ns.xtc 3ns.xtc -n r_50_80.ndx -settime -o
trjout , here I selected
Protein_&_r_50-80
this command ran withou
On Tue, 12 Feb 2008 20:56:04 +0200
"OZGE ENGIN" <[EMAIL PROTECTED]> wrote:
Hi all,
I have three questions.
1)In order to get the rmsd distribution of all the conformations, I used
g_rmsd. In the help menu, it is stated that g_rmsd compares the structure
given by -s and compares it to the ot
Hi all,
I have three questions.
1)In order to get the rmsd distribution of all the conformations, I used
g_rmsd. In the help menu, it is stated that g_rmsd compares the structure given
by -s and compares it to the others which are given by -f option. Consequently,
I can not get the rmsd betwee
andrea carotti wrote:
So does the -Rmat option not produce a human-readable text file?
Hi, unfortunately I can't see this option in g_rms.
I'm using the v 3.3.1 and also on the reference page online there is not
-Rmat. Am i missing something?
Hmm, you're right. Installations that I know are 3.
> So does the -Rmat option not produce a human-readable text file?
Hi, unfortunately I can't see this option in g_rms.
I'm using the v 3.3.1 and also on the reference page online there is not
-Rmat. Am i missing something?
Thanks
Andrea
___
gmx-users ma
andrea carotti wrote:
Hi again,
If you read g_rms -h like I suggested last time, you'll see that -f2 and
-s serve the same purpose with the former using a trajectory and the
latter a single structure. That document doesn't say what happens when
you use both... but the operation you're trying
Hi again,
> If you read g_rms -h like I suggested last time, you'll see that -f2 and
> -s serve the same purpose with the former using a trajectory and the
> latter a single structure. That document doesn't say what happens when
> you use both... but the operation you're trying to do doesn't ne
andrea carotti wrote:
Hi,
You should be getting such a 2200x33 matrix. My guess is that the
command line or files that you're using are not what you think they
are :-)
my command line is
g_rms -f 2200.pdb -f2 33.pdb -s ref.pdb -n -o -m -bin
If you read g_rms -h like I suggested last time,
Hi,
> You should be getting such a 2200x33 matrix. My guess is that the
> command line or files that you're using are not what you think they
> are :-)
my command line is
g_rms -f 2200.pdb -f2 33.pdb -s ref.pdb -n -o -m -bin
Note that the pdbs (traj and ref) have the same number of atoms (same
andrea carotti wrote:
Hi and thanks for answering to my previous question.
Now I'm calculating the rmsd between two trajectories (-f2 option).
One is made by 2200 frames and the other has 33 frames..Now I've some
doubt about the output (rmsd.xvg), cause this file has only two columns
with 2200 ro
Hi and thanks for answering to my previous question.
Now I'm calculating the rmsd between two trajectories (-f2 option).
One is made by 2200 frames and the other has 33 frames..Now I've some
doubt about the output (rmsd.xvg), cause this file has only two columns
with 2200 rows ...i was imaging that
Hi Jo,
You're using 3.2.1? The first query is for the group to use for
fitting, then you're asked for how many groups you want the RMSD and
subsequently asked to give the groups. So the RMSD you get for
resid162 is probably what you want.
With version 3.3.1 you can also fit the trajectory using t
Hi
What I want to do is to calculate the RMSD of one binding pocket residue of
my protein after fitting to the Ligand in my simulation.
I have tried the following using g_rms:
selecting 12 LIG
groups to compare 2
selecting 12 LIG
selecting 16 resid162
But I don't know if this is the doing the c
Beevers, Andrew wrote:
Dear All
I am trying to process xtc files from an MD simulation to produce an
RMSD trace. However I am confronted with the following message:
fatal error: file filename.xtc not found.
These files are present and some have been processed before in the same
way without
Dear All
I am trying to process xtc files from an MD simulation to produce an RMSD
trace. However I am confronted with the following message:
fatal error: file filename.xtc not found.
These files are present and some have been processed before in the same way
without this problem.
The amount
Hi Gleb,
g_rmsdist calculates a matrix of interatomic distances, averages these
and calculates the average deviation from the average. g_rms
superimposes two structures (superimposes the averages) and calculates
the average deviation over the pairs of equal atoms in the structures.
Hope I am cle
Hello,
I am trying to figure out what the difference between these two
applications is. The calculation is of the RMSD for a protein unfolding
trajectory and I get different results with g_rms and g_rmsdist. I have
looked at the manual and all I can find is that:
"g_rmsdist computes the root
kanin wichapong wrote:
Dear All,
I have some questions about g_rms. When I start to calculate the
rmsd using g_rms first I will get "Select group for least squares fit"
and then "Select group for RMSD calculation", does both two times need
to be the same group or not?
You can fit bas
Dear All, I have some questions about g_rms. When I start to calculate the rmsd using g_rms first I will get "Select group for least squares fit" and then "Select group for RMSD calculation", does both two times need to be the same group or not? Like in my case, I want to calculate rmsd of on
Hi Ninoo,
You can hack the code of gmx_rms.c in [GMXSRCDIR]/src/tools/ to output
the matrix generated into a human readable format. It is also possible
to write a raw binary file which can easily be processed using a
scripting language such as python (use g_rms -bin).
Best,
Tsjerk
On 9/27/06,
Dear Mark
I read the manual but I could not find any option to
get the original values of the matrix. I will be
highly appreciative if you can help.
thanks
Ninoo Mani
--- Mark Abraham <[EMAIL PROTECTED]> wrote:
> > Dear all
> >
> > I run g_rms with -m option that produces a matrix
> in
> > .xpm
> Dear all
>
> I run g_rms with -m option that produces a matrix in
> .xpm format. Is it possible somehow to obtain raw data
> i.e. the real numerical values of the elements of the
> matrix?
man g_rms
Mark
___
gmx-users mailing listgmx-users@gromac
Dear all
I run g_rms with -m option that produces a matrix in
.xpm format. Is it possible somehow to obtain raw data
i.e. the real numerical values of the elements of the
matrix?
Thanking in advance,
Ninoo
__
Yahoo! India A
89 matches
Mail list logo
