[gmx-users] dummy atom - regd
mark.j.abraham at gmail.com
Mon Feb 18 12:10:56 CET 2013
On Mon, Feb 18, 2013 at 4:27 AM, ramesh cheerla <rameshgromacs at gmail.com>wrote:
> Dear Mark,
> Thank you very much for your reply,
> As I am performing meta-dynamics simulations in GROMACS with PLUMED patch
> grid, I want the distance between the immobile atom and the mobile atom
> to be my collective variable. If I take distance between two mobile atoms
> as my collective variable both atoms are moving together or moving in
> opposite directions. I want to decouple the contribution from the mobile
> reference to my free energy profile.
> Is it possible to have immobile reference like this(as mentioned in
> previous mail) ?
I still don't understand why
a) immobility of the reference point makes it possible to do something
useful that can't be done otherwise, and
b) a particle needs to be at that immobile reference point - you can
measure a distance to a point whether or not there is something there.
If this is a real need case for PLUMED, then perhaps exploring the point
with its authors will be a useful step.
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