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Published 20 hours ago • verified publisher icon fhh2626

What values Post-treatment takes from the .log files in alchemical analysis

Open shradheyagupta opened this issue 1 year ago • 1 comments

After alchemical analysis, when we perform Post-treatment, we provide .feout and .log files for calculating the binding energy, what values it takes from the .log file for calculating energy.

shradheyagupta avatar Feb 04 '24 04:02 shradheyagupta

currently, it takes:

colvars: Lambda= 1 dA/dLambda= 0.995394
colvars: Lambda= 0.9999 dA/dLambda= 0.827822
colvars: Lambda= 0.999 dA/dLambda= 0.760705
colvars: Lambda= 0.99 dA/dLambda= 0.800472

fhh2626 avatar Jun 11 '24 03:06 fhh2626