[CP2K:735] Re: Parameters

[Jack Shultz]

Samuele, I ran ANTECHAMBER like you suggested, but the APS data file
did not have parameters for Iron.

$ $AMBERHOME/exe/antechamber -i 2Fe2S.mol2 -fi mol2 -o 2Fe2S.prepin
-fo prepi -c bcc -s 2
Running: /usr/local/amber9/exe/bondtype -i ANTECHAMBER_BOND_TYPE.AC0
-o ANTECHAMBER_BOND_TYPE.AC -f ac -j full

For atom[3]:Fe1, the best APS is not zero, exit
For atom[6]:Fe2, the best APS is not zero, exit
Warning: the assigned bond types may be wrong, please :
(1) double check the structure (the connectivity) and/or
(2) adjust atom valence penalty parameters in APS.DAT, and/or
(3) increase MAXVASTATE in define.h and recompile bondtype.C
(4) increase PSCUTOFF in define.h and recompile bondtype.C
    Be cautious, use a large value of PSCUTOFF (>10) will
significantly increase the computer time
Error: cannot run "/usr/local/amber9/exe/bondtype -i
ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac -j full"
in judgebondtype() of antechamber.c properly, exit

How does one go about an individualized parametrization?

>  If this doesn't solve the problem you should consider a survey in the
>  literature harvesting parameters or a complete individualized
>  parametrization for your molecule of interest.
>
>  Ciao, Samuele
>