[gmx-users] Rte: I can't understand gmxcheck output "don't match ..."
Justin A. Lemkul
jalemkul at vt.edu
Wed Jun 4 13:58:11 CEST 2008
The output is telling you that gmxcheck is finding an interval that does not
match what it is expecting. Did you assemble this trajectory from other
pieces, and if so, how? You might also find this thread informative, there are
several suggestions there as to how such things occur:
Quoting Alberto Sergio Garay <sgaray at fbcb.unl.edu.ar>:
> I was checking a xtc file with gmxcheck (without any option) and I
> obtained some
> information which I could not understand:
> Reading frame 80 time 2100.160
> Timestep at t=2100.16 don't match (0.00219727, 0.00170898)
> reading frame 200 time 2100.400
> Timestep at t=2100.4 don't match (0.00219727, 0.00170898)
> reading frame 300 time 2100.600
> Timestep at t=2100.64 don't match (0.00219727, 0.00170898)
> What does these pairs of number mean at the end of each row (between
> Can I fix this problem?
> Any suggestion would be appreciated.
> Dr. Sergio Garay
> Facultad de Bioquimica y Cs. Biológicas
> Universidad Nacional del Litoral
> Santa Fe - Argentina
> C.C. 242 - Ciudad Universitaria - C.P. S3000ZAA
> Ph. +54 (342) 4575-213
> Fax. +54 (342) 4575-221
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
jalemkul at vt.edu | (540) 231-9080
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