Hello. I'm interested in ensemble-based interpretation of my NOEs (multiple conformer refinement) and in single-conformer calculations.
With single conformer calculations on a 2X dual-core computer (4 CPUs), I can spawn multiple processes at the command line: xplor -py -parallel -machines <machinefile> xplorScript.py but I can't find instructions on how to define the machine file. How do I do that? If I want to do (two-conformer) ensemble-averaging with two threads, I specify on the command line: xplor -py -num_threads 2 xplorScript.py If I want four threads, that means two replica calculations (varying only in initial velocities) will be simultaneously executed, yes? So specifying xplor -py -num_threads 4 xplorScript.py is not incoherent, for a two-conformer simulation, right? Thanks, Ry
