On Thu, Sep 01, 2016, Roitberg,Adrian E wrote:
> I have not looked at this code in a while but I assume that correlation
> functions in cpptraj are done through the convolution theorem using fast
> fourier transforms. To do this efficiently, you need to pad the end of
> your time array with zeroes to get to a power of 2. This seems to agree
> what you are seeing.
You can add the "drct" option to the timecorr function to turn of the use
of FFT's: see if that makes a difference.
(for the "corr" command, the option is called "direct".)
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 01 2016 - 10:30:02 PDT
