This bug is now fixed in the stable branch, we will make another 1.6 release soon that includes the fix, too!
Christoph On Tue, Dec 29, 2020 at 07:52 nancyfor <[email protected]> wrote: > 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 > <https://groups.google.com/d/msgid/votca/0faf0589-5fe8-40d5-9699-a5d271d56ff9n%40googlegroups.com?utm_medium=email&utm_source=footer> > . > -- 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/CAHG27e4gwWvs1Ah1P-%3DObjafu29H3a98Qtwr9HtLuQ9z1tPXAQ%40mail.gmail.com.
