LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] deviation in result
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] deviation in result

From: Hossein Geraili <geraili.hsn@...24...>
Date: Mon, 25 Sep 2017 21:46:49 +0330

Dear Lammps users,
I used a CHARMM 22 force field optimized for my molecule which is ionic liquid. I checked the parameters three times, but the result that I get from my simulation has a great deviation from the article about 8% at the very exact situation of PVT. what could be possibly wrong? Also, there is some typo in the article, but using other force field and the structure, I tried to figure out what is the typo. How can I find the problem?
Best regards

Hosein Geraili Daronkola
M.Sc.Graduated of physical chemistry
Physical Chemistry,
Department of Chemistry,
Sharif University of Technology.

Sent with Mailtrack