[gmx-users] add nonbonded parameter for interaction between CNT and waters

niaz poorgholami poorgholami at gmail.com
Wed Apr 11 22:00:53 CEST 2012

Dear all
I am simulating carbon nanotube in water and I would like to use
Lennard-Jones potential
For interaction between carbon nanotube and waters with these parameters:
σco =3.19˚ A
εco =0.392 kJ/mol
I know that I should add these parameters manually in ffnonbonded.itp
however, I have no
Idea where and how can I do that in the ffnonbonded.itp. Any help
would be appreciated.

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