Regarding free energy calculation

From: varun dewaker (
Date: Mon Mar 26 2018 - 02:39:54 CDT

Dear NAMD users. This is my first post here. I am willing to  know how to proceed with binding free energy calculations of protein-ligand complex. Kindly tell whether it is possible to calculate binding free energy from the already completed MD simulation (dcd files) or I have to perform a fresh MD (like alchemical) . Kindly tell me which approach I have to used.
Regards,Varun Kumar DewakerResearch FellowQSAR & Molecular Modelling LabMPC Division (CSN-202)CSIR- Central Drug Research InstituteLucknow - 226031 (U.P), IndiaMob:+918860194990

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