[gmx-users] restraining to center of geometry?
feenstra at chem.vu.nl
Mon Jan 26 09:27:01 CET 2004
Michael Shirts wrote:
> Hello, all-
> So, supposing I had a protein, and wanted to restrain a ligand by attaching
> it with a spring to some point that wasn't actually an atom -- say it was
> the center of geometry of a number of atoms around the binding pocket, so that
> it's a point that redefines itself at each step of the simulation.
> 1) Is this possible to do using either the position restraint or distance
> restraint tools in GROMACS?
Not with disre or posre, but it shoulc be possible with the pull options.
I never used them, though, so you could have a look in the archives for
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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