[gmx-users] Help with MD of water

Dan Gil dgilgmx at gmail.com
Tue Aug 30 15:48:36 CEST 2016


There is a method in gromacs to insert water molecules into a box of size
defined by you. Depending on the version of gromacs you have, it will be
something like gmx insert-molecules.


On Tuesday, August 9, 2016, Omamuyovwi Akemu <omamuyovwiakemu at yahoo.com>

> Dear Gromacs Users,
> I will like to do a molecular dynamics simulation of water in gromacs.
> Thereafter obtain thermodynamics observable like potential energy and well
> as structural and dynamics properties of the system.
> However, I kindly request for help with the topology file (.top) and
> molecular structure file (.gro) or a guide to kick off the simulation.
> I will really appreciate any comment.Thank you.
> Jolayemi Omamuyovwi RitaResearch Student,University of Benin,Nigeria.
> Sent from Yahoo Mail on Android
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