[AMBER] 3D-RISM solvation free energy of a molecule in an organic solvent (not water)

From: Smith, Micholas D. <smithmd.ornl.gov>
Date: Mon, 19 Mar 2018 14:40:12 +0000

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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 19 2018 - 08:00:02 PDT
Custom Search