Greetings,
I am trying to make use of the 3D-RISM module to calculate the solvation free-energy of protein in an organic solvent, rather than water. I have been going over the manual, but can't quite make sense of what I need to modify in the input to make this work since it seems rismsnlpoint.py is hard-coded to use either TIP3P or spc/e. Any ideas on how to proceed?
As a follow up question: what about the case of a cosolvent mixture? Say a mixture of ethanol and water?
Thanks for your help.
-Micholas
===================
Micholas Dean Smith, PhD. MRSC
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics
===================
Micholas Dean Smith, PhD. MRSC
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics
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Received on Mon Mar 19 2018 - 08:00:02 PDT
