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

fhh2626 / BFEE2

binding free energy estimator 2

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What values Post-treatment takes from the .log files in alchemical analysis #120

Open shradheyagupta opened 5 months ago

shradheyagupta commented 5 months ago

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.

fhh2626 commented 4 weeks ago

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