qeq with oplsaa

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1

Hi Group

I was trying to use fix qeq/reax with opls forcefield. My system has C,H,N,O atoms. In the user manual says that I have to provide a parameter file containing

itype chi eta gamma 

Does anyone has this parameters where they have used previously.

Thanks in advance

Milinda Samaraweera
Computational materials chemistry and Computer programming
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA

2

The last time I tried mating a bull with a horse did not give back a unicorn. What’s your rational to try combining a FF that uses fixed charges as part of its parametrization with a charge equilibration approach?

Carlos

3

And you can only use fix qeq/reax with pair_style reax.

Steve