[gmx-developers] May be bug in 64-bit !

[Erik Lindahl]

Hi,

On Jun 1, 2007, at 8:39 AM, Utkal Ranjan Pradhan wrote:


> >>This error comes up all the time on all OS when people haven't  
> followed a sufficiently gentle minimization and equilibration regime<<
>
> Sorry to say but I am unaware of terms in molecular dynamics so any  
> guidance would be appreciated.
Frenkel & Smit: Understanding Molecular Simulation is one good book  
to start with.


Apart from that, debugging should just be a matter of checking  
forces, coordinates, etc., at different stages of the MD algorithm,  
and compare with a known-to-work version e.g. under Linux or cygwin.

Cheers,

Erik