[gmx-users] position restraints

[David Mobley]

Dear all,

I'm trying to figure out if there is currently a way to calculate the
position restraint energy (for example, if I'm using a posre.itp file
to  harmonically restrain some atoms) on the fly. Can anyone give me
some pointers? I haven't turned up anything useful on this since 2001
on the mailing list.

In particular, I would *very much* like to be able to somehow get the
position restraint energy without having to save trajectory snapshots
and reprocess the trajectory somehow, as I need to get the position
restraint energy every 0.2 ps or so over fairly long trajectories, and
I would rather not have to save trajectory snapshots this often to
disk.

Will I have to modify the code to get this, or is there something more
straightforward I can do?

Thanks,
David