[gmx-users] forcefield parameter missing

[Mark Abraham]

Hi,

It's hard to tell from this fragment. Are your include files all what you
think they are? Does grompp terminal output all make sense?

Mark

On Mon, May 15, 2017 at 10:43 AM Simon Kit Sang Chu <simoncks1994 at gmail.com>
wrote:

> Hi everyone,
>
> I need to add a new residue in my forcefield and borrow the atoms and
> parameter from another existing residue. I encounter missing parameter
> warning for a number of bonds. However, if I check in .itp, the parameters
> exist. Is there something I missed?
>
> Here is an example I encounter.
>
>
> *Warning*
>
> WARNING 1 [file "P1tail-pace.top", line 824]:
>           No default LJ-14 types, using zeroes
>
> *P1tail-pace.top*
>
> [ exclusions ]
> [ pairs ]
> ;  ai    aj funct            c0            c1            c2            c3
>
>     1     7     1
>                *  line 827*
>
>
> *P1tail-pace.top*
>
> [ atoms ]
> ;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB
>    chargeB      massB
>      1         NT      1    VAT    ND2      1          0          6   ;
> qtot 0
> .
> .
> .
>      7          O      1    VAT      O      4          0         16   ;
> qtot 0
>
> *ffPACE_1.3.itp*
> [ nonbond-params ]
> O  NT    1   0.0    1.70202E-06
>
>
> I appreciate any suggestion or help.
>
> Regards,
> Simon
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