On 8/15/17 9:22 PM, Mohammad Zahidul Hossain Khan wrote:
; Dielectric constant (DC) for cut-off or DC of reaction field =
epsilon-r = 4
epsilon-r is used to change the relative dielectric constant; you
shouldn't do this because it will fundamentally break the electrostatic
convention used by all of the "usual" GROMACS force fields.
If you're trying to alter reaction field properties, the keyword is
epsilon-rf. See the manual.
-Justin
On Tue, Aug 15, 2017 at 6:18 PM, Justin Lemkul <jalem...@vt.edu> wrote:
On 8/15/17 9:14 PM, Mohammad Zahidul Hossain Khan wrote:
Dear Sir
I am trying to simulate protein_ligand complex using epsilon = 4 and it is
giving the below error
What is epsilon = 4?
*2 particles communicated to PME rank 4 are more than 2/3 times the cut-off
out of the domain decomposition cell of their charge group in dimension x*
I have no idea how to solve this problem
Have you Googled it, or gone to the GROMACS error page, where lots of
advice lives? ;)
-Justin
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
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