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

Neena Susan Eappen neena.susaneappen at mail.utoronto.ca
Wed Apr 1 02:05:57 CEST 2020


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)

Thank you,
Neena


More information about the gromacs.org_gmx-users mailing list