[gmx-users] Dihedral potential with chirality

Li SUN nomadoro at gmail.com
Tue Jan 31 01:53:57 CET 2012


I am doing pulling simulations with GROMACS and would like to keep the
chirality of the protein along the trajectory otherwise the protein will
take the wrong chirality especially at long extensions. I have checked that
using the improper dihedral or dihedral restraint can restrain the
dihedral, but dihedral restraint is not equivalent to chirality restraint.
So I am wondering if there is a "chirality restraint" somewhere in GROMACS.
Otherwise I might have to modify the code...

Thanks in advance!

Li Sun
Department of Physics
University of California, San Diego
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