[gmx-users] extract chain information in xtc file
stephane.teletchea at univ-nantes.fr
Thu Mar 28 22:41:52 CET 2019
No need to extract subtrajectories, just create index concerning the
separated chains you want to use,
and perform the calculation in gromacs.
Le 26/03/2019 à 14:13, tina-meryl.amans at ibcp.fr a écrit :
> 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.
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