Dear Amber:
Thanks for your program of antechamber.
I have encountered a question the day before yesterday when I
used the antechamber to prepare the prepi file of a small molecular
which is high-charged with -6 electrons. I assigned the am1-bcc
charges to the molecular and the error information is that:
Cannot successfully assign bond type for this molecule, 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
However the prepi file can be made by antechamber. But when I do
the molecular dynamic simmulation, the small molecular cannot be
minimized normally, two atoms bumped with each other. The item of 1-4
EEL = ************
Now I give you the mol2 file of this molecular for your check.
With best regards.
Xi Chen
College of Chemistry, Huazhong Normal University
Wuhan, 430079, China
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
- application/octet-stream attachment: ihp.mol2
Received on Sun Jan 20 2008 - 06:07:20 PST
