Yun Shi wrote:
Hello all,
I understand that setting rcoulomb > rlist should give me Coul-LR from
the .edr file. But I set rcoulomb = rlist since PME was used to
calculate long range electrostatic interactions, and when I tried
g_energy, I only have:
58 Coul-SR:Protein-LIG
59 LJ-SR:Protein-LIG 60
LJ-LR:Protein-LIG
61 Coul-14:Protein-LIG 62
LJ-14:Protein-LIG
So where is Coul-LR? How should I get it?
As you correctly noted, Coul-LR is produced only when rcoulomb > rlist. You
cannot use such settings with PME.
-Justin
Thanks,
Yun
--
========================================
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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