On Fri, Dec 4, 2020 at 8:50 AM Pragati Sharma <[email protected]> wrote: > > Dear all, > > I have obtained coarse grained potentials for polybutadiene using IBI and run > a simulation. All my coarse grained potentials matched the target > distribution within '0.01' limit. > However after a coarse grained NPT run, my CG polymer density is very less. > all atom density: 850 kg/m^3 and CG density=540 kg/m^3. > > I have used pressure corrections during IBI potential calculation. > Any idea on how to get desired polymer density. Sorry, this is not my field of expertise, but maybe somebody else on the mailing list knows.
> > I have heard of ramp correction. What is it. Would it help and any example on > how it is set up. The simple and wjk pressure corrections implemented in VOTCA are both ramp corrections. Christoph > > Thanks, > Pragati > > -- > 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/CAMpF9Q3K8JKd6UQrrXP31MX0QkOj%2BAs_hyz5xUbLg558GJtg2Q%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/CAHG27e7D%3DL-Zez4--xokGsOzHGQhSdX8Sw7SEk_PUoMw04k%3DJw%40mail.gmail.com.
