Custom Search
-- Maura Malinska Assistant Professor Faculty of Chemistry University of Warsaw ul. Ludwika Pasteura 1, 02-093 Warsaw, Poland tel. 22 55 26 356 mmalinska.chem.uw.edu.pl www.uw.edu.pl, http://crystal.chem.uw.edu.pl/staff/malinska.html On 11/23/18 4:37 PM, soukaina louerdi wrote: > Dear Pr.Case > > Many Thanks to your email. > I tried to do example C60 ( AmberTools\test\antechamber ) : > > $AMBERHOME/bin/antechamber -i buckyball.pdb -fi pdb -o buckyball.mol2 -fo > mol2 > > I get the file mol2. > But when I add " -c bcc -s 2 " : > > $AMBERHOME/bin/antechamber -i buckyball.pdb -fi pdb -o buckyball.mol2 -fo > mol2 -c bcc -s 2 > > I found the following informations : > Info: The number of path atoms exceeded MAXPATHATOMNUM for atom ( > ID:0, Name: C1 ). > Automatically increasing to ... > ..... > ..... > ..... > Info: The number of path atoms exceeded MAXPATHATOMNUM for atom ( > ID:0, Name: C1 ). > Automatically increasing to 1107290000. > Segmentation fault ( core dumped). > > > I have Ambertools18, Pr.Case. > > > With Regards. > > > > Le lun. 19 nov. 2018 à 23:27, David Case <david.case.rutgers.edu> a écrit : > >> On Mon, Nov 19, 2018, soukaina louerdi wrote: >> >>> I have AmberTools18. >> Also, if you put something like "fullerene gaff" in your subject line, >> you might be responses from people that have looked at similar >> compounds. Just saying "PCBM" might not trigger the right response. >> >> Also, be sure to do a Google seardh on "fullerene gaff": it looks like >> there are some interesting hits there. >> >> (Actually, even searching on "PCBM gaff" gets some hits....) >> >> ....dac >> >> >> _______________________________________________ >> AMBER mailing list >> AMBER.ambermd.org >> http://lists.ambermd.org/mailman/listinfo/amber >> > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber -- Maura Malinska Assistant Professor Faculty of Chemistry University of Warsaw ul. Ludwika Pasteura 1, 02-093 Warsaw, Poland tel. 22 55 26 356 mmalinska.chem.uw.edu.pl www.uw.edu.pl, http://crystal.chem.uw.edu.pl/staff/malinska.html _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Fri Nov 23 2018 - 09:30:04 PST