Dear David:
Rij = Ri + Rj
Aij = eij*Rij^12
Bij = 2eij*Rij^6
and eij = (eii*ejj)^(1/2)
Please anyone correct me if anything is wrong!
Hope it helps
Sincerely
Marco A. C. Preto
PH.D. student
FCUP - Portugal
-----Original Message-----
From: David [mailto:p9690409.dec4000.cc.ncku.edu.tw]
Sent: Thu 7/10/2003 7:51 AM
To: amber.heimdal.compchem.ucsf.edu
Cc:
Subject: AMBER question
Dear AMBER reflector:
Hello, I am a graduate student from Taiwan. I sent AMBER question before.
I have another AMBER force field questions as below:
1. In van der Waals energy term, how to get Rij ( the straight distance
between two atoms)?
2. How to get van der Waals parameters Aij and Bij ?
Wish you can give me some suggestions. Be very grateful to you!
Best Regards.
David
Received on Thu Jul 10 2003 - 09:53:01 PDT
