On Mon, Oct 31, 2022 at 7:10 PM Sanjeet Singh <[email protected]> wrote: > > Dear Christoph, > > I have a follow up question. Actually, I have run a simulation in LAMMPS and > saved the trajectory in the following format: > > atom-ID molecule-ID atom-type charge xs ys zs > > Where xs, ys, zs are the scaled atom coordinates. I would like to know that > whether VOTCA will be able to read the trajectory in the above format or not? > > Or the votca lammps data reader reads the trajectory in the following format > only: > > atom-ID molecule-ID atom-type charge x y z > > where x, y, z are the unscaled atom coordinates. I didn't write the lammps reader, so I am not 100%, but you could just run csg_dump to see if it works.
Christoph > > Thank you. > > Sanjeet > On Monday, October 31, 2022 at 4:46:21 PM UTC-4 Christoph Junghans wrote: >> >> On Mon, Oct 31, 2022 at 2:43 PM Sanjeet Singh <[email protected]> wrote: >> > >> > Hello Christoph, >> > >> > I have some queries regarding the LAMMPS data reader in VOTCA. >> > >> > When we run csg_dump command we see something like following on the screen: >> > >> > WARNING: The votca lammps data reader is only able to read lammps files >> > formatted in the following styles: >> > angle >> > atom >> > bond >> > full >> > molecule >> > >> > These styles use the following formats in the atom block: >> > atom-ID molecule-ID atom-type charge x y z >> > atom-ID molecule-ID atom-type charge x y z nx ny nz >> > atom-ID molecule-ID atom-type x y z >> > atom-ID molecule-ID atom-type x y z nx ny nz >> > atom-ID atom-type x y z >> > atom-ID atom-type x y z nx ny nz >> > >> > Does it mean that I cannot use the following file formats in the atom >> > block: >> > >> > atom-ID molecule-ID atom-type charge xs ys zs >> > >> > atom-ID molecule-ID atom-type charge xu yu zu >> > >> > Or is it only for the csg_dump command? >> That is for all csg_* tools! They all use the same reader code. >> >> 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/a86ca264-0d6e-4ccf-a7b8-1dd84cf865e2n%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/a7774e24-8c89-401e-92f9-06654f385639n%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/CAHG27e59ceo1T6%3DQqN19xT51B54J86GK5uf%2B7g_57Log-AWwUg%40mail.gmail.com.
