Thanks Christoph!
On Tuesday, 29 December 2020 at 15:26:55 UTC+1 Christoph Junghans wrote: > Ok, it seems somewhere in 1.6 we introduced a bug in the --excl > option, see https://github.com/votca/csg/pull/625. > We hopefully find it soon. > > For your system the exclusion should look like this: > # atomistic: 3-MMA cg: 3-MMA cgmap: mapping.xml > 1 42 43 44 45 > 2 42 43 44 45 > 3 42 43 44 45 > 4 42 43 44 45 > 5 42 43 44 45 > 6 27 28 29 30 40 41 42 43 44 45 46 48 49 50 51 > 7 27 28 29 30 40 41 42 43 44 45 46 48 49 50 51 > 8 25 26 27 28 29 30 31 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 > 52 53 > 9 25 26 27 28 29 30 31 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 > 52 53 > 10 25 26 27 28 29 30 31 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 > 50 51 52 53 > 11 25 26 27 28 29 30 31 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 > 50 51 52 53 > 12 27 28 29 30 40 41 42 43 44 45 46 48 49 50 51 > 13 27 28 29 30 40 41 42 43 44 45 46 48 49 50 51 > 14 27 28 29 30 40 41 42 43 44 45 46 48 49 50 51 > 15 27 28 29 30 40 41 42 43 44 45 46 48 49 50 51 > 16 27 28 29 30 40 41 42 43 44 45 46 48 49 50 51 > 17 42 43 44 45 > 18 42 43 44 45 > 19 42 43 44 45 > 25 42 43 44 45 > 26 42 43 44 45 > 27 40 41 42 43 44 45 46 48 49 50 51 > 28 40 41 42 43 44 45 46 48 49 50 51 > 29 40 41 42 43 44 45 46 48 49 50 51 > 30 40 41 42 43 44 45 46 48 49 50 51 > 31 42 43 44 45 > > Christoph > > On Sun, Dec 27, 2020 at 4:18 PM nancyfor <[email protected]> wrote: > > > > Hi Christoph > > attached are the .gro, .top, .mdp and .xml > > Thanks! > > > > On Monday, 28 December 2020 at 00:05:58 UTC+1 Christoph Junghans wrote: > >> > >> Could you also send the sources (gro, top [and custom includes] & mdp) > >> to make the tpr, I want to run it with an older version of gromacs, > >> too. > >> > >> Christoph > >> > >> On Sun, Dec 27, 2020 at 10:20 AM nancyfor <[email protected]> wrote: > >> > > >> > Here is the file > >> > > >> > -- > >> > 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/1509a4cd-e030-49e6-ba92-9d41f6a3fec6n%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/e760cc60-dff1-4566-9d15-c2b057b09d17n%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/0faf0589-5fe8-40d5-9699-a5d271d56ff9n%40googlegroups.com.
