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 <[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] > 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 >
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