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

2010-10-09 Thread Justin A. Lemkul
lammps lammps wrote: 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. In this case, the cause is almost certainly incorr

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

2010-10-09 Thread lammps lammps
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. -- wad