[gmx-users] C6 and C12 in ffgmxnb.itp

Albert Sun albert_sun9 at yahoo.com
Wed Dec 10 17:16:01 CET 2003

Dear Users,

I used parameters of C6 and C12 in ffgmxnb.itp to compute potential, the results are all  negative, this looks incorrect.

In ffgmxnb.itp file,  for example C-C nonbond,  C6= 0.0023402KJ/mol, 

C12 = 0.33740E-05 nm.

But in other literatures,  some researchers used C6 is about 0. 5KJ/mol and C12 is about 0.4nm, this will get positive potential.

Do you think the parameters in ffgmxnb.itp is correct?

Thanks for your advice.



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