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/CAHG27e7qMWRWW6eCyQ1%3DV46ihYOKB47tDO7RQ%2BFqfrKL%2BrAFPw%40mail.gmail.com.
