najwa drici wrote:
hello Gromacs users,
I have some problems about the total charge of system using Gromacs.
I wanted to perform molecular dynamic simulation in box of SPC water.
before energy minimization step , I performed the preprosessing
step using grompp . However, there’s a note that : System has non-zero
total charge: 2.570000e+00 “.
why the total charge of system is not an integer?
Something is broken. Check the topology to see what is causing the non-integral
charge. If you want any other help, you'll have to describe what you're doing
in much greater detail.
-Justin
thank you
nejoua DRICI
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
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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