isimuly / namd-replica

Replica-exchange tools for NAMD

NAMD-replica

Replica-Exchange drivers for NAMD written in Tcl script. Using these files, temperature and Hamiltonian exchange can be performed using two-dimensional exchange scheme, e.g., umbrella bias in one axis and Hamiltonian in another axis. In addition to typical neighboring exchange scheme, partial infinite swapping (PINS) algorithm is also implemented.

These are the files used in the following paper:

• Efficient Determination of Relative Entropy Using Combined Temperature and Hamiltonian Replica-Exchange Molecular Dynamics, JCTC (2015), http://dx.doi.org/10.1021/ct501034w