LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] accepted force field deviation
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] accepted force field deviation

From: Hossein Geraili <geraili.hsn@...24...>
Date: Thu, 21 Sep 2017 10:57:01 +0330

Dear Lammps users,
I am using CHARMM optimized force field for my molecule. The article that I used for extracting force field parameters used NAMD. I am running with Lammps at the exact same condition of PVT as the article, but there is still a little deviation between 1 and  2 percent at the resulted density. I wanted to know how much deviation is accepted and shows that the simulation is the same as the article?
Best regards
Hosein Geraili Daronkola
M.Sc.Graduated of physical chemistry
Physical Chemistry,
Department of Chemistry,
Sharif University of Technology.

Sent with Mailtrack