vdW parameter unit for NWCHEM


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Forum Vet
5:00:11 PM PDT - Tue, Aug 2nd 2011
Roy,

I believe this should be kj/mol like the other parameters discussed.

Bert


[QUOTE=Yt82 Jul 25th 8:56 pm]Hi,

In the parameter format file of the online manual, I noticed that the vdW interactions is in unit of kcal/mol. However, I check the amber parameter files in NWCHEM package, the unit should be in kj/mol. So, which one is correct?
Thank you.

Roy