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

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shradheyagupta opened this issue Feb 4, 2024 · 1 comment
Open

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

shradheyagupta opened this issue Feb 4, 2024 · 1 comment

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@shradheyagupta
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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
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fhh2626 commented Jun 11, 2024

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

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@fhh2626 @shradheyagupta