[gmx-users] Effect of atomic charge on bonding parameters

[Justin Lemkul]

On 3/31/20 8:05 PM, Neena Susan Eappen wrote:
> Hello gromacs users,
>
> Following two atoms (opls_ 237 and 238) have different atomic charges, but same bond type and thereby same parameters in the ffbonded.itp file. Is the effect of charge on bonding ignored? Is that possible?
>
> ; name       bond_type     mass        charge   ptype          sigma      epsilon
> opls_237     N    7        14.00670     -0.760       A      3.25000e-01  7.11280e-01
> opls_238     N    7        14.00670     -0.500       A      3.25000e-01  7.11280e-01
>
> (Taken from ffnonbonded.itp file)

Charges in ffnonbonded.itp are never used for anything and have no meaning.

-Justin

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Justin A. Lemkul, Ph.D.
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