[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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