On Sun, May 31, 2020, 05:47 Rajat Gupta <[email protected]> wrote:
> Hello everyone, > > I am new to using VOTCA and have some queries. I am working in coarse > graining using VOTCA and used LAMMPS to generate my target RDF (in reduced > units). > > While going through ibi_lammps tutorial in VOTCA, I saw the unit > conversion done for LAMMPS real units. > > Can anyone please suggest me the changes I need to make in my > "settings.xml" in order to perform IBI calculations and handle the lj units? > VOTCA always assumes lammps files are in angstroms even if they are in LJ units and then converts them to it's internal units, nm. And writes the rdf and potentials out in nm as well. That means for a setup in LJ units the potential will be in LJ*(angstroms to nm conversion) [0.1]. Hence you a basically just have to scale the potential back to LJ units by scaling everything with a factor 10 using the "scale" parameter in the settings file. That covers the x axis, for the y axis you just have to set the 'kBT' parameter to the right unitless value for the temperature you are calculating. kBT is the only unit parameter used in ibi. Christoph > > Thanks, > Rajat > > -- > 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/0466c098-1257-4075-9b4d-91aa67dd2228%40googlegroups.com > <https://groups.google.com/d/msgid/votca/0466c098-1257-4075-9b4d-91aa67dd2228%40googlegroups.com?utm_medium=email&utm_source=footer> > . > -- 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/CAHG27e6TeaV4H_fXuKi97wOtfD32GwBtZzAkaKsoodSxZjF3vw%40mail.gmail.com.
