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

[Neena Susan Eappen]

Hi Justin,

What is the criteria for opls bond types?

Thank you,
Neena
________________________________
From: Neena Susan Eappen
Sent: Wednesday, April 1, 2020 12:05 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se <gromacs.org_gmx-users at maillist.sys.kth.se>
Subject: [gmx-users] Effect of atomic charge on bonding parameters

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