[gmx-users] About Shake and Lincs Algorithm
vidhya sankar
scvsankar_agr at yahoo.com
Tue Aug 7 15:17:18 CEST 2012
Dear Justin ,
Thank you for your Previous useful reply
I Have used the Lincs Alogrithim for NPT Equlibration MD. But For Main MD I would like to use Shake Algorithim With Shake _tol = 0.00001 with continuation = yes
Is it Correct to use two algorithm for simulation of same system (NPT, longMD)
To which extent Will it Affect the result (Free energy)? Because I am doing Free energy calculation Based on Essential Dynamics ? Is it possible
Thanks In advance
With Regards
S.Vidhyasankar
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