Re: Single or double precision?

From: Robert Brunner (rbrunner_at_illinois.edu)
Date: Fri Jan 09 2009 - 15:14:33 CST

Almost everything in NAMD is double precision. Force field parameters
are stored as single-precision, but the calculations using them are
double. I think the FFT that is a component of DPME is done in single
precision, but I have no idea about the rest of the DPME computation.

On Jan 8, 2009, at 1:09 PM, mm148881 wrote:

> Hello,
> I am experimenting with NAMD 2.6 as installed at our computer
> center. I can't find on the archives or on the tutorial files any
> information on the precision used by namd 2.6 during forces
> calculations, fft's and coordinates integrations. Is it single or
> double precision? I looked at the code quickly and in most part it
> looks float (I might be totallyoff mark here!). I also would like to
> know if it is possible to change precision (from single to double or
> viceversa) during compilation.
>
> Many Thanks beforehand
>
> -- Massimo Marchi
> -----------------------------------------
> | Equipe de Simulation Moléculaire |
> | Commissariat ŕ l'Energie Atomique |
> | Direction des Sciences du Vivant |
> | Centre d'Etudes de Saclay |
> ------------------------------------------
>

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