[gmx-users] Doubts in combination rules 2 and 3

Apramita Chand apramita.chand at gmail.com
Tue Jun 12 10:25:08 CEST 2018

Dear Justin and David,
Thanks for your replies. So as I understand from your answers, I need to
put the sigma and epsilon for my atomtypes (without any conversions) under
the C6 and C12 columns in ffnonbonded.itp  and these numbers will be
interpreted as sigma and epsilon when I specify the combination number.
Also, I don't need to add anything in the non-bonded params section, the
interactions will be automatically calculated.

Please correct me if I'm wrong.

Thanking you,
Yours sincerely,

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