[gmx-users] Count the number of water molecules around a macromolecule

CHEN Pan evan.pan.chen at gmail.com
Sun Apr 10 17:15:17 CEST 2016


"gmx trjorder" is your solution.

2016-04-10 15:43 GMT+02:00 Hassan Aaryapour <hassan.gromacs at gmail.com>:

> Dear Gromacs Users
> How can I count the number of water molecules in the first hydration shell
> of a macromolecule in the trajectory file?
>
> Thanks
> Hassan
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>



-- 
Pan Chen
Postdoctoral Associate
Tailor-Made Fuels from Biomass
Department of process engineering
RWTH Aachen University


More information about the gromacs.org_gmx-users mailing list