[gmx-users] Regarding Free energy (Energy barrier) calculation

neeru sharma neeru.bioinfo at gmail.com
Wed Jun 6 13:48:52 CEST 2012

Dear Gromacs Users,

Greetings of the day!!

I am simulating a system of Protein-Mg-GTP complex. There are 2 states for
the same, state 1 and state2. The difference lies in the presence of 2
specific H-bonds in the state 2 ,which are absent in state 1.
Now, I need to find the energy barrier that was crossed to reach state 2 (2
H-bonds) from state 1. Can you suggest me some way to find this energy
barrier in gromacs ?

Thanks in anticipation.

Neeru Sharma
Project Engineer,
Molecular Modelling Team, Bioinformatics Group,
Centre for Development of Advanced Computing (CDAC),
Ganeshkhind, Pune University Campus,
Pune, Maharashtra - 411007
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