2017-02-15 9:05 GMT-07:00 Joshua Moore <[email protected]>: > Hello, > > It appears the pressure correction for LAMMPS is not implemented. > > I saw this post by Frank > > https://groups.google.com/d/msg/votca/Jxsdz6v9QKw/OUVfYan8CwAJ > > It seems like in order to make it work, you would just have to feed in the > pressure from LAMMPS. > > What would be required for this? You will need to write a script calc_pressure_lammps.sh and add it to csg_table as a new line: "pressure lammps calc_pressure_lammps.sh"
Look at the calc_pressure_gromacs.sh for an example, but in short the new script should create a file (name given as the first argument) which contains just one line "Pressure=XXX" when XXX is a number or "nan". You could calculated the pressure from the trajectory or parse another file to read the pressure from. > > Could I have LAMMPS output an average pressure, and then this could be fed > into pressure_cor_simple.pl as my $p_now=$ARGV[0]; ?? Just have lammps output it to a file and then have calc_pressure_lammps.sh average it and write a VOTCA-type pressure file. > > How does Gromacs do it? Does Gromacs calculate an average pressure and that > is fed in as $ARGV[0] into the perl script? Gromacs uses g_energy to read the pressure out of the energy file and it also does the average. The script is called here: <https://github.com/votca/csg/blob/master/share/scripts/inverse/postupd_pressure.sh#L42> but that is already generic. (We had support for pressure correction with Espresso MD in an earlier version) So for LAMMPS support only one script is missing. Christoph > > Thanks. > > Josh > > -- > 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 post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- 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 post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
