[AMBER] Reference energies for Explicit solvent CpHMD

From: Arjun Sharma <arjunsharma83.gmail.com>
Date: Mon, 6 Jul 2015 12:33:36 -0500

Dear Amber users,

In AMBER 14 tutorial under Extending CpHMD to additional titratable residue section, I see that cpinutil.py file has reference energies calculated from different IGB values for cysteine residue. Iím little confused as to why do I need to calculate the reference energies with IGB values, if I plan to run explicit solvent CpHMD ? Any suggestions are appreciated.

P.S I calculated reference energies for different protonation states of my new residue using sander TI method with TIP3P water

Thanks,
ArSh
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 06 2015 - 11:00:02 PDT
Custom Search