[gmx-users] Dihedral potential with chirality

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 31 03:01:51 CET 2012

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.


> 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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