combining thermodynamic integration with replica exchange in NAMD

From: Hugh Heldenbrand (
Date: Mon Jul 25 2011 - 10:05:50 CDT


I would like to try setting up a replica exchange simulation in NAMD
where the alchLambda parameter varies between replicas instead of
temperature. I know some tcl, so I have attempted to modify the replica
exchange tcl scripts that accompany NAMD (learning more tcl along the
way!). However, I do not know any C++ and it seems that only certain
variables are accessible to NAMD's callback feature, which is integral
to the replica exchange implementation.

I guess my question is: Would it be complicated or simple to add
alchLambda to the set of variables that can be accessed via callbacks?
If it would be simple then it might be worth it to me to attempt to
learn enough C++ to do so. Otherwise I think I will need to use a
program other than NAMD.

-Hugh Heldenbrand
Graduate Student, University of Minnesota

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