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

[CHEN Pan]

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