some questions in gibbs calculation

From: Xiang, Tian-Xiang <txian2_at_email.uky.edu>
Date: Mon 3 Feb 2003 08:46:39 -0500

1. How the setting of "intprt" affect the free energy perturbation results? Is it matter?

2. The first 38 atoms in my system is a solute while the rest is solvents. Should I set ISOLVP = 38 (along with NTT
= 5) for separate solute/solvent temperature coupling?

Thanks

T.X. Xiang

 
Received on Mon Feb 03 2003 - 05:46:39 PST