[gmx-users] No default G96 Bond types error

[Kukol, Andreas]

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