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 incorrect parameters.
-Justin
I can not find the errors. Any suggest is appreciated. Thanks in advance.
--
wade
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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