[gmx-users] convert parameters of Buckingham potential to/from LJ potential

[Justin A. Lemkul]

Kan wrote:
> Dear gmx Users,
> 
> I am trying to convert parameters of Buckingham potential to/from LJ 
> potential. It seems that there is tool in Gromacs, g_sigeps which is 
> capable of doing this. However,when I typed the following command: 
> "./sigeps_mpi -nice 2   -A 6159492 -B 0.019891 -C 0.002692 -qi -1.041094 
> -qj -1.041094", no output of LJ came out. Since there is no example 
> availabe, I can not figure out how to do it correctly. I would be 
> thankful if anyone can help me!
> 

You can't convert between Buckingham and LJ.  They are different functions.  The 
help description for g_sigeps states that it is for C6/Cn to sigma/epsilon 
conversion.  The Buckingham options are for plotting the potential only, it seems.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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