Hi:
I am running a simulation (on GROMACS 3.3.1) were I want to save the
coordinates of a group of atoms every steep. I
use the nstxtcout and xtc_grps options in my MDP file. The problem is that when
I continue the simulation (using
tpbconv -f -e -s -until) the first 100 to 500 ps the coordinates of the group
was written every single steep after
that I recieve the following message when I use gmxchek with the file :
Timesteps at t=5308.94 don't match (0.00195312, 0.00244141)
Timesteps at t=5308.94 don't match (0.00244141, 0.00195312)
Timesteps at t=5308.96 don't match (0.00195312, 0.00244141)
Timesteps at t=5308.96 don't match (0.00244141, 0.00195312)
Timesteps at t=5308.98 don't match (0.00195312, 0.00244141)
Timesteps at t=5308.98 don't match (0.00244141, 0.00195312)
What could be the problem?? Why the time step dont match???
Any comments will be appreciated.
Best regards,
Anthony
-------------------------------------------------------------
Antes ahora y siempre COLEGIO
University of Puerto Rico at Mayaguez
http://www.uprm.edu
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