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Re: [lammps-users] accepted force field deviation
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Re: [lammps-users] accepted force field deviation


From: Hossein Geraili <geraili.hsn@...24...>
Date: Fri, 22 Sep 2017 16:31:00 +0330

Dear users,
I just want to know how much error created by rounding up the numbers and software difference can be acceptable?
at the ideal situation, it should be zero when all the numbers and conditions are the same, but there are some rounding error and software difference. I want to know how much error shows that I input something wrong?
Best regards



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On Thu, Sep 21, 2017 at 11:13 AM, Hossein Geraili <geraili.hsn@...24...> wrote:
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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--
Hosein Geraili Daronkola
M.Sc.Graduated of physical chemistry
Physical Chemistry,
Department of Chemistry,
Sharif University of Technology.
geraili_hosein@...7110...