[gmx-users] extract chain information in xtc file
drrahulsuresh at gmail.com
Tue Mar 26 14:34:19 CET 2019
Make use of gmx make_ndx option.
Please refer the manual to use it. You can define your chain there and
extract it separately
On Tue 26 Mar, 2019, 6:49 PM , <tina-meryl.amans at ibcp.fr> wrote:
> 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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