AMBER Archive (2002)

Subject: replacing fft routines

From: Florian Barth (bio_hazard_at_gmx.de)
Date: Tue Oct 22 2002 - 15:08:14 CDT

Hello Amber Users,

does anybody know how to implement a different fft routine into the
sander code? As far as I know amber uses a one dimensional fft routine
from sgi for the PME algorithm (at least on my linux box). I would
expect a multi dimensional fft program like FFTW to perform much better,
but don`t know if it is possible to use it sander.
Any comment would be appreciated.

    Florian Barth

____________________________________

Florian Barth
Institute of Technical Biochemistry
University of Stuttgart
Allmandring 31
70569 Stuttgart
Germany
phone: +49-711-6857481
fax: +49-711-6853196
E-mail: bio_hazard_at_gmx.de
WWW: http://www.itb.uni-stuttgart.de