[gmx-developers] [RFC] Test for full cycle of md simulation of small peptide

Alexey Shvetsov alexxy at omrb.pnpi.spb.ru
Mon Dec 16 11:35:01 CET 2013


May be it will be good to have small test that emulates full cycle of md 
system preparation and run (just for few dozens of steps for each 
mdrun). As small peptide we can use e.g. speptide, cpeptide or may be 
even trp-cage. This will allow to catch bugs in preparation utils (e.g. 
genbox, genion)

Best Regards,
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, NRC Kurchatov Institute, Gatchina, 
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru

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