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!