On 31/01/2012 11:53 AM, Li SUN wrote:
Hello,
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.
Why not? See 4.2.11 of manual and figure 4.8.
Mark
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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