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

Erik Lindahl lindahl at cbr.su.se
Fri Jun 1 09:26:49 CEST 2007


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.



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