On 8/06/2012 11:51 PM, Turgay Cakmak wrote:
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?
Neither am I. Only you know the history of these .edr files.
Mark
Turgay
2012/6/8 Mark Abraham <[email protected]
<mailto:[email protected]>>
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
--
gmx-users mailing list [email protected]
<mailto:[email protected]>
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected]
<mailto:[email protected]>.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
