[gmx-users] specbonds

Momin Ahmad momin.ahmad at kit.edu
Thu Aug 23 10:09:37 CEST 2018


i have two different residues and i want a bond defines between them. I 
know i have to use the specbond.dat file but how do i implement the 
additional potentials like stretching/angles/dihedrals? Is it enough to 
just describe them in ffbonded.itp? Example: i have CH3 and NH as 
different residues and want a bond between C and N. For the topology i 
want also to define the parameters for the N-H bond, H-C-N/C-N-H angles.



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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