[gmx-users] Gromacs and SHAKE
Shatadal Ghosh
shatadal_ghosh at hotmail.com
Fri Feb 25 12:07:37 CET 2005
Hi,
I want to use SHAKE in my MD simulation since LINCS is giving me some errors
(I guess because I am using freezegrps and energygrp_excl). SHAKE requires a
tolerance to be input. Can anybody help me with what ballpark values I can
use for SHAKE tolerance and what do gromacs users typically use for their
simulations?
Thanls,
Shatadal.
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