Justin A. Lemkul wrote:
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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Hi,
If you have non water molecule in the box (eg protein) their charge
might differ from 0. SO you might add ions in order to neutralize it.
Best,
Itamar
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