[gmx-users] MSD close to a surface/slab
lourenco.tuanan at gmail.com
Fri Dec 21 04:18:30 CET 2018
I have a simulation with a metal slab and I would like to get the MSD of
the molecules close to the slab. I have tried the gmx selection that works
pretty well to structural analysis, but to the dynamical analysis such as
msd or rotacf there are some issues. I have tried the dynan_mol_com flag in
the gmx selection. But it is writing a huge index file, in which each group
index is the number of the molecules close to the slab in a specific frame.
I would like to know if it is possible to put a restriction in the gmx msd
and get the MSD in a specific box region.
MSc. Tuanan C Lourenço
Ph.D Student Physical Chemistry - Universidade Federal Fluminense
Molecular Modelling and Computer Simullation Group - UFF
MOLMOD-CS WEBSITE <http://www.molmodcs.uff.br/>
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