You wouldn't happen to use the AMBER-port and nucleic acids, would
you? In that case you should look out for an issue with the
aminoacids.dat that can cause non integer total charge.
/Erik
23 apr 2007 kl. 11.27 skrev Tsjerk Wassenaar:
Hi Riu Li,
Now, add 0.28 Na+ ion to your system.
Check your topology, it doesn't add up somewhere. The sum of the
partial charges should be integer (taken into account a rounding
error).
Cheers,
Tsjerk
On 4/23/07, Rui Li <[EMAIL PROTECTED]> wrote:
Dear all,
When I use grompp,it warns:
NOTE:
System has non-zero total charge: 1.172000e+01
So I add 12 Cl- in my system.
Then I use grompp again,it warns:
NOTE:
System has non-zero total charge: -2.799983e-01
How can I make the total charge zero?
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
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_______________________________________________
Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
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