[gmx-users] Problem to save xtc file in single precision in 2 fs intervals

[Xavier Periole]

On Wed, 18 Jun 2008 10:54:56 -0300
  Alberto Sergio Garay <sgaray at fbcb.unl.edu.ar> wrote:
> Hi
> 
> 
> I' ve been working in a particular problem which needs to save my 
> trajectory in 2 fs intervals. The first 2ns of the trajectory was OK,  but 
>after that gmxcheck showed me:
> 
> 
> 2048.16 don't match (0.00219727, 0.00170898)
> 
> 2048.40 don't match (0.00219727, 0.00170898)
> 
> ...........................................................................
> 
> 
> It looks as it is a precision problem. Doesn't it?

you may want to change the units of the trajectory. It is ps by default
but can be changed to fs using trjconv.

> 
> I used 1 fs for integration time, and the run did not show any other  error 
>message.
> 
> Is there any way to correct this problem keeping the calculation in  single 
>precision?
> 
> Thanks in advance.
> -- 
> Dr. Sergio Garay
>Facultad de Bioquimica y Cs. Biológicas
> Universidad Nacional del Litoral
> Santa Fe - Argentina
> C.C. 242 - Ciudad Universitaria - C.P. S3000ZAA
> Argentina
> Ph. +54 (342) 4575-213
>Fax. +54 (342) 4575-221
> 
> 
> 
> 
> 
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-----------------------------------------------------
XAvier Periole - PhD

NMR & Molecular Dynamics Group
University of Groningen
The Netherlands
http://md.chem.rug.nl/~periole
-----------------------------------------------------