From: Javad Noroozi (noroozi_javad_at_ymail.com)
Date: Tue Feb 25 2014 - 00:36:30 CST
Dear NAMD users,
I know that NAMD require a dual topology for initial and final states, in order to perform FEP calculation, if all solute atoms disappear(solute turn to an ideal gas particle) when moving from lambda 1 to lambda 0 , should the solute topology be used as the dual topology?
I also need derivative of Hamiltonian vs coupling parameter, how can i get this from NAMD?
Javad Noroozi
Chemical Engineering Department
Sharif University of Technology
Email: jnoroozi_at_che.sharif.ir
This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:20:33 CST