Hyunsik wrote:
Dear experts,
Hi,
When prepare a system, the system had +5.5. So I add 5 CL- ion to neutralize.
But as you know, the Cl charge is -1 and there still is 5e-2. how can i remove
that.
i want to make totally neutral system.
Fractional charges like these indicate that your topology is broken. Check its
contents (especially the qtot running total if the .top was created by pdb2gmx).
-Justin
Thank you.
Hyun--
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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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