Pawan Kumar wrote:
Hi,
You should add 14 cl ions.
Why 14? The number of Cl- ions that are necessary is pretty much spelled out by
grompp, and the net charge of the system is printed in the .top (qtot section in
[atoms]). If your system has a net charge of +2, add 2 Cl- ions, and so forth.
-Justin
Regards,
Pawan
On Mon, Apr 6, 2009 at 12:26 PM, akalabya bissoyi
<bissoyi.akala...@gmail.com <mailto:bissoyi.akala...@gmail.com>> wrote:
hello gromacs
i am trying to minimise my protein-ligand complex in gromacs.but it
shows that system has non zero charge
can any body says how much *cl ion*, i have to add to neutralised
it. i am terminal window text.
thank u
--
AKALABYA BISSOYI
N.I.T.Rourkela
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
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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