olenz/espresso — pull request #13 by samins (2012-03-03 12:22:43+00:00)
Title: ghmc updates

Hi Olaf,

I updated ghmc. There are some small fixes, but more notably, I added the Gibbs ensemble script (to /scripts) and a sample script (to /samples) using it for a simulation of vapour-liquid equilibria in a LJ system. Unfortunately, the sample script should take about 1.5 hours to run, but that's what required for reasonable statistics.

Best,

Sela.