[gmx-developers] Live Visualization of Simulations

[Martin Höfling]

Am Donnerstag, 22. Mai 2008 schrieb Mark Abraham:

> Sounds like adding a flush onto trajectory writes and writing a custom
> plugin for VMD/pymol/whatever that updates the current display when the
> file timestamp changes should be simple and good enough for your
> purpose... You'd want to be sure that the extra I/O burden was
> worthwhile - be that a buffered file-system write or your xml-rpc idea.

Yes this is probably the easiest solution for simulations run locally (or 
where the filesystem is accessible locally). Also, it has the advantage that 
no extra communication has to be plugged in into GROMACS, which can delay 
simulation. Unfortunately this is not always the case here if you run it on 
larger clusters, you don't have acces to the FS (only via SSH).

The xml rpc interface is already implemented in PyMol and I already extended 
it with some function calls that I needed.

Best
	Martin