Dear All,
I have done umbrella sampling using DFTB/MM simulations, and
calculated the PMF along my reaction reaction ordinates. However, I need to
do the higher level spline correction to PMF obtain from low-level QM/MM
umbrella impelling. It will be a great help if someone can help me in
setting up correction calculations.
Please suggest some tutorial or someone can share a detailed protocol will
be of great help.
Thanks and regards
Rahman
'''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''
*M*d* H*omaidur* R**ahman *( Research Scholar )
Lab No. 510, Computational Biophysics Lab.
Department of Biotechnology
Indian Institute of Technology-Madras
Chennai-600 036, India
*Mobile No = +91- 7845991785*
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Received on Tue Jun 11 2019 - 09:00:03 PDT
