[gmx-developers] Coulomb interaction with reaction field zero

youliangzhu youliangzhu at ciac.ac.cn
Thu Dec 20 07:29:44 CET 2018

Dear GROMACS developer,

I am Youliang Zhu (My homepage: http://galamost.ciac.jl.cn/view.php?id=625 ).
I met a problem when I try to reproduce the Coulomb interaction with reaction field zero of GROMACS in our codes.
With a same frame of DUPC membrane system, I compared the outputing potential between GROMACS and our codes(the code file is appended).
I could well reproduce the bond, angle, Lennard Jones with switch function, and Columb interactions with switch function. 
However, I could not reproduce the Columb interaction with reaction-field-zero. Please see the details in appended file.
It 's weird that I could reproduce the Columb interaction when I let Krf=0 in two codes.
I wonder if there is any differences between my code and GROMACS implementations.

I will greatly appriciate any your respondence.

Best Regards,

I use following script commands in my mdp file to implement Coulomb interaction with reaction-field-zero.
coulombtype            = reaction-field 
rcoulomb               = 1.2
epsilon_r               = 15    
epsilon_rf              = 0

Dr. You-Liang Zhu (朱有亮)
State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, 
Chinese Academy of Sciences, Changchun 130022, China.
Email: youliangzhu at ciac.ac.cn
Phone: +86 043185262512(office)
Mobile: +86 15948268485
Fax: +86 043185262969
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