[gmx-users] Re: System has non-zero total charge: 2.570000e+00
Vitaly V. Chaban
vvchaban at gmail.com
Sun Sep 13 08:55:55 CEST 2009
> 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
!!! Looking for a postdoctoral position !!!
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