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[lammps-users] accepted force field deviation
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[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.
geraili_hosein@...7110...



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