[gmx-developers] Hamiltonian replica exchange

[servaas michielssens]

Forgive me to start a new thread about this but in the other the discussion was meanly about free energy caculations.

What I wanted to do is just simple hamiltonian replica exchange to increase sampling. For every replica I have a different topology with a different hamiltonian. So the swapping criterium is:
-betam[Em(Xn)-Em(Xm)]-betan[En(Xm)-En(Xn)]

So two extra energy evaluations needed are: Em(Xn) and En(Xm) respectivly the energy of configuration Xn with hamoltonian m and the energy of configuration Xm with hamiltonina n. 

So my question is there an exixting function that I can use to calculate the energy of a configuration with another topology file? If not what would you be the best strategy to create one? 


kind regards,

servaas
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20080219/e09f4169/attachment.html>