[gmx-users] Re: System has non-zero total charge: 2.570000e+00
Vitaly V. Chaban
vvchaban at gmail.com
Sun Sep 13 11:05:34 CEST 2009
In a word, do you use a respectable FF or a instantly made one? :)
On Sun, Sep 13, 2009 at 11:06 AM, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:
> On Sun, Sep 13, 2009 at 8:55 AM, Vitaly V. Chaban <vvchaban at gmail.com> wrote:
>>> 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?
> No. No force field should yield a partial charge for a molecule. It
> should always end up integer. Here, either a hand made topoloy was
> used, which was not set up properly, or a wrong choice was made
> somewhere, probably pertaining to the termini (Zwitter ion in stead of
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