On Wed, Oct 6, 2021 at 9:04 AM Satyen Dhamankar <[email protected]> wrote: > > Hello, > > I am running IBI on a particular polymer simulation, and I VOTCA has some > files in step_xxx directories. My question is, given a distribution I have > asked to recreate, A-B.dist.tgt, how do I check the extent to which it has > been reproduced in the simulation?
dist.new is the file to check, it is the distribution done with the current potential. (.pot.cur) > For example, I am trying to optimize TW-TW.dist.tgt, and these are all the > TW-TW files that have been generated: > > TW-TW.conv > TW-TW.dist.conv > TW-TW.dist.new > TW-TW.dist.new.resample.fnF > TW-TW.dist.tgt > TW-TW.dist.tgt_extrapolated.hpVpl > TW-TW.dist.tgt_extrapolated_left.fLt6f > TW-TW.dist.tgt_extrapolated_left.RchsI > TW-TW.dist.tgt_extrapolated.ly2nG > TW-TW.dist.tgt_smooth.TEwdo > TW-TW.dist.tgt_smooth.TiJo0 > TW-TW.dpot.1 > TW-TW.dpot.new > TW-TW.dpot.pure_ibi > TW-TW.pot.1 > TW-TW.pot.2 > TW-TW.pot.3 > TW-TW.pot.cur > TW-TW.pot.extrapol.8Lku6 > TW-TW.pot.interpol.P4rlN > TW-TW.pot.new > TW-TW.pot.shift.QoRc9 > TW-TW.pot.smooth.hnK0t > TW-TW.pot.smooth.hnK0t.onlyleft.zhxPa > > Furthermore, in the event that IBI has converged successfully, are the > tables, table_TW_TW.xvg what I am supposed to use for a long-scale simulation? Correct! > > Jumping off of the question above, if I want to run an IBI where I want to > recreate other potentials and use the potentials developed by a previous IBI. > For example, running an IBI on bonded potentials after running an IBI on > non-bonded potentials, how do I do this on VOTCA? If you want to iterate on them more, you can put a <name>.pot.in in the main directory as an initial guess. If you don't want to iterate on them more, you just add the final xvg file to <filelist> and remove their block from settings.xml. Christoph > > -- > 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/8c4cfe4b-9ab3-44d3-8cc7-9c3afe031720n%40googlegroups.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/CAHG27e57zB7099bSif8g4Y4W49sWAS8oOuZxPO7KnenUdPa5ug%40mail.gmail.com.
