Respected Users
I am using version 9.0 of Amber .
I did the gaussian calculation for a charged molecule PF6, to find its ESp
charges. While generating the prepi file using the Antechamber module in
Amber I got the following error:
For atom[1]:P1, 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
What is the reason for such error?
I tried checking the gaussian output file but the structure obtained from
the gaussian is looking fine
Expecting an early reply
Thanks
Aneesh
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Received on Sun Mar 02 2008 - 06:07:19 PST
