[gmx-users] eneconv with -dt flag
turgaycakmak34 at gmail.com
Fri Jun 8 14:40:45 CEST 2012
I have encountered a problem using eneconv with -dt flag.
I have several energy files. Firstly, I concatenated them using the
eneconv -f first.edr second.edr .... -settime -o total.edr
But, total.edr is so large. To reduce the size of file, I used the below
eneconv -f total.edr -dt 100 -o total_dt100.edr
But, I get the following warning:
WARNING: missing energy sums at time 69984.000000
WARNING: missing energy sums at time 69988.000000
WARNING: missing energy sums at time 69992.000000
WARNING: missing energy sums at time 69996.000000
Reading energy frame 35000 time 70000.000
WARNING: missing energy sums at time 70000.000000
Last energy frame read 35000 time 70000.000
Last step written from energy.edr: t 70000, step 35000000
Last frame written was at step at step 35000000, time 70000.000000
Wrote 701 frames
Eventually, I get the "total_dt100.edr". But, I am not sure I could
continue using this file.
If someone could help me, I would be glad.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users