Dear all, I get the following grompp error message with Gromacs 4.05 (but not with Gromacs 3.2.1): ************************ ... Opening library file /usr/local/gromacs4/share/gromacs/top/ffG53a6bon.itp Opening library file /usr/local/gromacs4/share/gromacs/top/ff_dum.itp Generated 165 of the 1596 non-bonded parameter combinations
ERROR 1 [file dhpc_53a6_3.itp, line 88]: No default G96Bond types ERROR 2 [file dhpc_53a6_3.itp, line 89]: No default G96Bond types Opening library file /usr/local/gromacs4/share/gromacs/top/spc.itp Excluding 3 bonded neighbours molecule type 'DHPC' ... ... ------------------------------------------------------ Program grompp4, VERSION 4.0.5 Source code file: grompp.c, line: 986 Fatal error: There were 2 errors in input file(s) *********************** I can't find any problem in the grompp log file: ***************** dhpc_53a6_3.itp : 88 : 31 32 2 gb_18; C-O ether bond push_bondnow: nr = 30 dhpc_53a6_3.itp : 89 : 32 33 2 gb_18; C-O ether bond push_bondnow: nr = 31 dhpc_53a6_3.itp : 90 : 33 34 2 gb_27 push_bondnow: nr = 32 ***************** Furthermore, the gb_18 bond type is used previously in line 70 and 72, without error message, but lines 88 and 89 give this error. Here my itp-file: ***************** 13 14 2 gb_18 ; C-O ether <- line 70 13 31 2 gb_27 14 15 2 gb_18 ; C-O ether bond <- line 72 ... ... 31 32 2 gb_18; C-O ether bond <- line 88 32 33 2 gb_18; C-O ether bond <- line 89 ************* I would be grateful for any help. Many thanks Andreas _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
