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? 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? 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? -- 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.
