[gmx-users] the total charge of a neutral molecules is not zero

lammps lammps lammp2forum at gmail.com
Sun Oct 10 05:12:57 CEST 2010

Dear everyone,

I use OPLS AA field to deal with a neutral molecules. However, the Total
charge is 8.500 e, not zero.

Are there other reasons for this problem except giving a wrong parameter due
to my carelessness.

I can not find the errors. Any suggest is appreciated. Thanks in advance.

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