[gmx-users] eneconv with -dt flag

[Turgay Cakmak]

Thanks Mark.
I want to calculate Coulomb and Lennard-Jones energies using
total_dt100.edr .
But, I am not sure I can get the correct energies?

Turgay

2012/6/8 Mark Abraham <Mark.Abraham at anu.edu.au>

>  On 8/06/2012 10:40 PM, Turgay Cakmak wrote:
>
>
> Hi all,
>
> I have encountered a problem using eneconv with -dt flag.
> I have several energy files. Firstly, I concatenated them using the
> following.
>
> 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
> command:
>
> 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
>
>
> At some point something did something to break the usual format of the
> files... but we can have no idea what.
>
>
>
> 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.
>
>
> Depends what you want to use it for.
>


>
> Mark
>
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