Le 16/09/14 00:20, Ben Webb a écrit : > On 9/13/14, 4:27 AM, Yannick Spill wrote: >> 512 [yannick@lap-2 lysozyme]$ impf python test.py >> init 0.135031938553 >> angles 0.0178110599518 >> dihedrals 0.414628982544 > > Right, it's the actual lookup of the CHARMM parameter information that > takes the time. That's tricky to speed up (and at 0.4s I don't think > it's worth worrying about too much) because of the way these > parameters are specified (more than one parameter can be given for > each dihedral, and wildcards need to be checked). But there were some > unnecessary copies in there which I just removed - that should speed > it up some. > > Ben
okay, that's cool, thank you! It doesn't seem to take a long time here, but for big molecules I remember that setup can take up to a minute!