[gmx-users] Help with MD of water

Jan Riehm jriehm at bioinformatik.uni-saarland.de
Wed Aug 10 09:30:31 CEST 2016


there are tutorials from Justin Lemkul which should fit your demands and 
guide you through:


Best, Jan

Am 09.08.16 um 20:03 schrieb Omamuyovwi Akemu:
> 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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