Munishika Kalia wrote:
Hi,
My system had a no zero total charge:
System has non-zero total charge: 6.300000e+01
I used genion to neutralize the system by adding 6 CL ions.
After updating the topology file, the system still seems to have the
same problem.
It still has a non-zero total charge:
System has non-zero total charge: 5.700000e+01
Please let me how i can rectify the situation.
You haven't provided your genion command line (for the future, please always
provide the exact command you used), but I suspect I know what the problem is
anyway. You added 6 CL- ions, right? You initially had a +63 charge (6.3e+1 =
6.3 x 10^1). Hence you still have an unsatisfied charge of +57.
-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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