On Wed, 18 Jun 2008 10:54:56 -0300
Alberto Sergio Garay <[EMAIL PROTECTED]> 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
-----------------------------------------------------
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