[gmx-users] RE: No default G96 Bond types error

[Kukol, Andreas]

Hi,

Finally I found the reason for the error:

A space is required between the forcefield parameter code and the semicolon indicating a comment, i.e.:

No default G96Bond types error:
>    31    32     2    gb_18; C-O ether bond  <- line 88

Works fine:
>    31    32     2    gb_18 ; C-O ether bond  <- line 88
                           ^^^
This is a new problem with Gromacs4.

Andreas


> 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 (extract shown below):
> *****************
> 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
> *************
>
> Is this a grompp 4.05 problem or am I doing something wrong here ?
>
> Many thanks
> Andreas