On Wed, Sep 7, 2022 at 10:15 AM Sanjeet Singh <[email protected]> wrote: > > Hi Christoph, > > Thank you for your reply. > > I did "head Trajectory2.xyz", and it gives me the following output. > > ITEM: TIMESTEP > 0 > ITEM: NUMBER OF ATOMS > 360 > ITEM: BOX BOUNDS pp pp pp > 0.0000000000000000e+00 1.5430965000000000e+01 > 0.0000000000000000e+00 1.5430965000000000e+01 > 0.0000000000000000e+00 1.5430965000000000e+01 > ITEM: ATOMS id mol type q xs ys zs > 199 3 4 0.053 0.358814 0.135826 0.17584 > > But, i think i have figured out the solution. I went through the different > post in the group and noticed that csg_stat command is able to read > trajectory.dump file. So, i just compared my file, Trajectory2.xyz, with one > of the .dump file available on the group post and noticed that the format of > the .dump file is exactly similar to my .xyz file. So, i just changed the > extension of my file from .xyz to .dump, and now csg_stat is able to read > this file.
Yes, the above is not an xyz file, but a dump file, thier formats are very different, hence you will have to rename Trajectory2.xyz to something like Trajectory2.dump as VOTCA is using the file extension to figure out which format a trajectory file is. Christoph > > Thank you. > > Sanjeet > > On Tuesday, September 6, 2022 at 4:00:31 PM UTC-4 Christoph Junghans wrote: >> >> On Tue, Sep 6, 2022 at 10:54 AM Sanjeet Singh <[email protected]> wrote: >> > >> > Hi Christoph, >> > >> > I am trying to generate the radial distribution function using the >> > following command: >> > >> > csg_stat --top topology.xml --trj Trajectory2.xyz --cg PEO-10.xml >> > --options setting-BON-RDF.xml --nt 2 >> > >> > But, i am getting the following error. >> > >> > an error occurred: >> > First line of xyz file should contain number of atoms/beads, nothing else. >> > >> > Can you please help me with this. >> Can you do the following: >> $ head Trajectory2.xyz >> >> Christoph >> > >> > Thank you. >> > >> > Sanjeet >> > >> > -- >> > Join us on Slack: https://join.slack.com/t/votca/signup >> > --- >> > You received this message because you are subscribed to the Google Groups >> > "votca" group. >> > To unsubscribe from this group and stop receiving emails from it, send an >> > email to [email protected]. >> > To view this discussion on the web visit >> > https://groups.google.com/d/msgid/votca/a679924f-a805-42bb-9bc8-4acb70356bb6n%40googlegroups.com. >> >> >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/40d7039e-600d-4f7a-8a35-803a72dc7f11n%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e65smORd23ry9KCK-uvF2shYj3wxKHYryFxO6FAnnyDzA%40mail.gmail.com.
