On Thu, Sep 15, 2016, shahab shariati wrote:
>
> For solvated complex (comp_sol), after using addions comp_sol Na+ 0, 7 Na+
> ions were added and after using saveamberparm comp_sol comp_sol.prmtop
> comp_sol.inpcrd, both of inpcrd and prmtop files were created with WARNING:
> The unperturbed charge of the unit: -0.999000 is not zero.
Are you sure that 7 Na+ ions were added. Because of rounding errors, just
saying "addions comp_sol Na+ 0" may sometimes fail. Change the "0" to "7", so
that tleap will know exactly how many ions to add.
Aside: what version of AmberTools are you using? I thought this behavior had
been fixed.
....dac
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Received on Fri Sep 16 2016 - 02:30:03 PDT
