Dear Users
What references are available for the h-bond parameters for a N-H-O donor acceptor system using the
hbond/dreiding/morse potential. I read the paper given in the lammps manual with not much help.
thanks
Milinda Samaraweera
Computational materials chemistry and Computer programming
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA
Dear Users
What references are available for the h-bond parameters for a N-H-O donor
acceptor system using thehbond/dreiding/morse potential. I read the paper given in the lammps manual
with not much help.
thanks
---Just a very quick email. No time to reply in detail.---
As of nine months ago, the only reference for the Dreiding III
parameters (used in hbond/dreiding/morse) was the following paper:
Liu, Bryantsev, Diallo, Goddard III,
J. AM. CHEM. SOC. 2009, Vol 131, 2798–2799
(You must download the supplemental section of that paper.
Look for section "S3")
If this is not enough, you can try using the original Dreiding
parameters published in 1990:
Mayo, Olafson, Goddard III,
J . Phys. Chem. 1990, 94, 8897-8909
If more recent Dreiding III parameters have been published, I hope
someone will correct me.
I am forwarding a nice email I received from Tod Pascal last July.
If you have questions and he does not reply, you can also try to
contact his former PI (William Goddard [email protected]...), or Yi Lui
( who was the first-author in the 2009 paper).
Cheers
-Andrew
Thanks Andrew
Milinda Samaraweera
Computational materials chemistry and Computer programming
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA