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new method to compute T from C

Open imitxelena003 opened this issue 3 years ago • 2 comments

Zimmerman et al. JCTC 2018, eq. 8

Compute transition probability matrix by a adding a pseudocount to count matrix and normalize it. This method avoids creating sources or sinks, so it turns out to be adequate for adaptive sampling calculations.

imitxelena003 avatar Aug 30 '21 14:08 imitxelena003

The new method to estimate T is helpful when doing adaptive sampling calculations.

TICA is not finished, but it already has the necessary tools implemented.

imitxelena003 avatar Sep 08 '21 07:09 imitxelena003

Maybe worth finding out whether the reference to Zimmerman, 2018 is the most relevant one? Check, e.g. eq. 55 in Prinz et al, JCP, 2011

daviddesancho avatar Sep 08 '21 14:09 daviddesancho