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. 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.
