Dear Madam/Sir,
I have faced a problem with parametrization of the Pd(0) complex in antechamber. It fails while running the "bondtype" application saying:
>>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 PSCUTOFF in define.h and recompile bondtype.c
>> Be cautious, use a large value of PSCUTOFF (>100) will significantly increase the computation time
What datafiles should be modified in AMBER in order to parametrize such Pd complexes?
Kind regards,
Alexey Zeifman
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Received on Mon Apr 29 2013 - 00:00:02 PDT
