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. 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.
