[gmx-users] Which structure to be used during covariance analysis

[bipin singh]

Hello,
I just want to know which structure to be used during covariance analysis
with g_covar with
-s flag(As stated in manual:All structures are fitted to the structure in
the structure file),
So which of the following structure would be appropriate to choose for
covariance analysis,
If we want to calculate covariance during the simulation(Production run)

(i) Structure after energy minimization
(ii)Structure after equilibration
(iii)Original crystal structure
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*Regards,*
Bipin Singh
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