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.
