[gmx-users] specbond

Momin Ahmad momin.ahmad at kit.edu
Wed Jul 25 17:13:58 CEST 2018


i parametrized two component of my metal-organic framework as modular 
building block. Each component has an entry in the .rtp file and pdb2gmx 
and grompp do work. Now i want to define bonds between both residues. In 
specbond.dat it is possible to do so but where do i put in the new 
force-field parameters for additional bonds, angles, dihedrals that are 
formed by the intermolecular bond?

Kind regards

Momin Ahmad

Karlsruhe Institute of Technology (KIT)
Steinbuch Centre for Computing (SCC)
Hermann-von-Helmholtz-Platz 1
76344 Eggenstein-Leopoldshafen
Phone: +49 721 608-24286
E-Mail: Momin.Ahmad at kit.edu

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