[gmx-users] [gmx-developers] modifying nonbonded interaction parameters

[ibrahim khalil]

Thanks for your reply Dr. Justin. But I still cannot get my job done
completely.

Inside my ffnonbond.itp, I added the part -

[ nonbond_params ]
CJ 	opls_111	1	.2918	1.9148

( I am using CJ for my carbon atomtype and opls_111 atomtype for the oxygen
in water)

My question is –
1.	With the above file contents, is .2918 my σco and 1.9148 my εco?  (I
believe I haven’t modified it further somewhere else)
2.	If I change the sigma and epsilon value for opls_111 does it have any
impact on σco or εco?


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