VMD-L Mailing List

From: varun dewaker (varun_dewaker1986_at_REMOVE_yahoo.com)
Date: Sat Mar 24 2018 - 08:12:17 CDT

Dear VMD 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