[gmx-users] Jarzinsky's inequality from SMD simulation

Sanku M msanku65 at yahoo.com
Mon Oct 31 16:05:43 CET 2011


Hi,
  I have done some steered MD simulation and I want to construct the potential of mean force from these pull-profile using Jarzinsky's inequality. I wanted to see whether, in updated version of gromacs, there is any implementation of  extracting PMF from SMD simulations. 
If not, can anyone suggest some guidelines how to do it.
Sanku
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