[gmx-users] continuation problem

[Anthony Cruz Balberdi]

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 

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	University of Puerto Rico at Mayaguez
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