[gmx-users] extract chain information in xtc file

Stéphane Téletchéa stephane.teletchea at univ-nantes.fr
Thu Mar 28 22:41:52 CET 2019

Dear Tina,

No need to extract subtrajectories, just create index concerning the 
separated chains you want to use,
and perform the calculation in gromacs.

Happy modelling!


Le 26/03/2019 à 14:13, tina-meryl.amans at ibcp.fr a écrit :
> Hello,
> I barely discover Gromacs and I have to use it to study trajectory results, so I wanted to know if it was possible from an xtc file to generate several xtc files, one for each chain of the molecule that we want to study, (in order to retrieve information and perform calculations) and if it is possible, how? I found several information for concatenation or even to cut a simulation of time N in several simulations of time n, but I do not find anything concerning a possible cut according to the chains of the molecule.
> Thanking you in advance for your answer.

Lecturer, UFIP, UMR 6286 CNRS, Team Protein Design In Silico
UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322 Nantes cedex 03, France
Tél : +33 251 125 636 / Fax : +33 251 125 632
http://www.ufip.univ-nantes.fr/ - http://www.steletch.org

More information about the gromacs.org_gmx-users mailing list