Indeed, 'restarting' (or maybe 'continuing') an existing simulation with different parameters will be prevented by some sanity check in the code. This sanity check consists of reading checkpoint data which was written during the original run. It contains information on the state of the simulation. One thing you can do is to hack this particular file and change the original parameters that were used, such as temperature, to the value you now want. I believe the relevant file is called 'checkpoint.latest.gz'. Make you sure you rezip it once you're done working with it, because that's the file that mbtools will look for.
On Apr 29, 2009, at 6:43 AM, martina pannuzzo wrote: