On Wed, Aug 26, 2020 at 10:53 AM Pragati Sharma <[email protected]> wrote: > > Thanks christoph for the prompt response. > > I have one query though. > > I am running csg_inverse and consequent mdrun command for all steps using > run.sh script. I want to run the command in background. > I tried writing "nohup" with mdrun in settings.xml file. Also tried adding > nohup before csg_inverse in script or also from the terminal. But the process > does not go to background and stops as soon shell is closed. > How can I run the run.sh in background. I think "nohup run.sh &" should work.
Christoph > > Thanks for your help. > > > On Tue, 25 Aug, 2020, 6:43 PM Christoph Junghans, <[email protected]> wrote: >> >> On Tue, Aug 25, 2020 at 6:33 AM Pragati Sharma <[email protected]> wrote: >> > >> > Hey Users, >> > >> > I am running a coarse grained simulation of 10mer PB. After 10 steps, each >> > of 2 ns, the non-bonded potentials seem to converge But the bonded >> > interactions are smoothed but seem a little shifted (attached files). The >> > convergence limit ( as seen from AB.bond.conv) also does not change in >> > these 10 steps (equal to ~ 100) and (I don't think It will match anymore) >> > The convergence limit I have given is 0.003. >> > Should the simulation be stopped at this point. I am confused if my bonded >> > potentials are correct? >> There are scaling factors for the conversion factor you can set for >> each interaction, that is is useful if one interaction hasn't fully >> converged yet, like in your case. >> >> To your question, I would run it a little longer, e.g. you could just >> iterate the bonded interaction for 50 steps overnight and see where it >> gets. you >> >> Christoph >> >> > >> > Thanks >> > >> > >> > -- >> > 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/CAMpF9Q1fYvv1%2BhSan-G-PTLzZkQT5DM-RN6cWm3WzBd7zdw_tA%40mail.gmail.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/CAHG27e6pwfPhPsssdm-n9wxHp8yR2d-WixqzML3f454Xwg7mSA%40mail.gmail.com. > > -- > 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/CAMpF9Q0sQ5ZUC5BW4WPGCMnSppx%2BGYo1o-OT3FH7d8_z5prdrw%40mail.gmail.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/CAHG27e7OVsZ0B2sT9KfKH9UJ%2BD1Wo4soDrb2a%2B5fOV2hj4-geQ%40mail.gmail.com.
