AMBER: antechamber problems

From: hj zou <hjzou.iris3.simm.ac.cn>
Date: Fri, 17 Jun 2005 21:32:27 +0800

Dear amber usersúČ

        I run into a problem when I try to produce ligand prep file from gaussian output file by using antechamber in AMBER8.0
    The following is what I did:
    
antechamber -i test.log -fi gout -o test.prep -fo prepi -c resp -nc -1

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

    Most of atom types in the output file test.prep are wrong. I have checked the structure of the ligand. It is OK. Moreover, the antechamber in AMBER7.0 works fine for this ligand. What's wrong?
    The ligand is NAD+, which I have enclosed as attachment.
    Can anyone tell me how to deal with it? Thank you in advance.
   Best regard,


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Received on Fri Jun 17 2005 - 14:53:03 PDT
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