[gmx-users] Dihedral between non bonded atoms
momin.ahmad at kit.edu
Thu Jul 12 12:01:37 CEST 2018
is there a reason why gromacs demands parameters for dihedral angles
that are not bonded? For example i,j, and k are bonded but l is not. The
distance of k and l is about 2.7 Angstroem. How can i tell gromacs to
ignore these dihedrals during pdb2gmx. I did no define a bond in the
.rtp file. The .pdb i used for pdb2gmx is attached.
Thanks in advance.
Karlsruhe Institute of Technology (KIT)
Steinbuch Centre for Computing (SCC)
Phone: +49 721 608-24286
E-Mail: Momin.Ahmad at kit.edu
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