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
--
========================================
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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