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

[Alberto Sergio Garay]

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?

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