[gmx-users] About g_rms and the XPM file format

e to a readable file in order to process it using python. Is there any tool to do this kind of conversion?(Btw I've been trying to find this kind of tool with not much luck). There's enough info on the file to be able to parse it easily, but using a 3rd party tested tool would be more con

Re: [gmx-users] About g_rms and the XPM file format

The Netherlands > -- > gmx-users mailing listgmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. U

Re: [gmx-users] About g_rms and the XPM file format

Yes, thanks. My first impulse was to do a python script to do the conversion, but Tsjerk Wassenaar's script works neat :) On Mon, Jan 23, 2012 at 5:10 PM, lina wrote: > On Mon, Jan 23, 2012 at 9:56 PM, Víctor > wrote: > > Dear all, > > > > I've been trying to

Re: [gmx-users] About g_rms and the XPM file format

27; reveals that the files are identical. Furthermore, the rmsd.xpm file represents a non-symetric matrix, which is not what I expected... Anyone has a clue of what's happening? Thanks in advance, Víctor On Mon, Jan 23, 2012 at 5:12 PM, Víctor wrote: > Yes, thanks. My first impulse was to do

[gmx-users] -fitall option problems

27; reveals that the files are identical. Furthermore, the rmsd.xpm file represents a non-symetric matrix, which is not what I expected... Anyone has a clue of what's happening? Thanks in advance, Víctor -- Víctor Gil Sepúlveda E. Informatica - FIB - UPC -- gmx-users mailing listgmx-users@g

[gmx-users] time of dynamic

Hello gmx-users I have 2 dynamic, one is the continuation of the other. The problem is that both start at time 0.Is there any way to change the dynamic time in order to concatenate both? Thanks in advance. Víctor E. Bahamonde Padilla Laboratorio de Fisicoquímica Molecular Departamento de

[gmx-users] diferent version of gcc

. Thanks in advance. Víctor E. Bahamonde Padilla Laboratorio de Fisicoquímica Molecular Departamento de Química Facultad de Ciencias Universidad de Chile Phone: 562-978-7443 vedua...@ug.uchile.cl -- gmx-users mailing listgmx-users@gromacs.org http

[gmx-users] umbrella sampling with position restraint

in the SDS (sodium dodecyl sulfate). is this a good idea? any suggestion will be well received Thanks in advance Víctor E. Bahamonde Padilla Laboratorio de Fisicoquímica Molecular Departamento de Química Facultad de Ciencias Universidad de Chile Phone: 562-978-7443 vedua...@ug.uchile.cl

[gmx-users] redundancies in the .itp file

Dear users I have created a .itp file with the program TopolGen, published in the website of GROMACS. to review the angles, I see that there are redundancies. This will affect the results of molecular dynamics calculation?. What should I do with them? (delete?) Thanks in advance!

RE: [gmx-users] redundancies in the .itp file

; > On 2010-06-16 00.50, Víctor Bahamonde wrote: > > Dear users > > > > > > I have created a .itp file with the program TopolGen, published in the > > website of GROMACS. to review the angles, I see that there are > > redundancies. This will affect the results