[gmx-users] Re: System has non-zero total charge: 2.570000e+00

[Vitaly V. Chaban]

> 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?

The charge is too big to be the result of rounding. The first question
is: what charge (integer) of the system do you expect? May the value
you report here occur due to the wrong force field you apply?

-- 
Vitaly V. Chaban, Ph.D. (ABD)
School of Chemistry
V.N. Karazin Kharkiv National University
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua,vvchaban at gmail.com
skype: vvchaban, cell.: +38-097-8259698
http://www-rmn.univer.kharkov.ua/chaban.html
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