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. -- Regards, 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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