AMBER Archive (2005)

Subject: AMBER:

From: emilia wu (emiliawu_at_dicp.ac.cn)
Date: Mon Apr 04 2005 - 09:11:48 CDT

hi,

i am trying to use antechamber to get a prepi file of my molecule,and i input "antechamber -fi gout -fo prepi -i ligand.out -o ligand.prepi -c resp -rn OSC -rf OSC.res -pf y".
i got this error message:

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

The number of the ESP exceeds the MAXESP(20000),extend the size and reallocate the memory

  
 Amber8 Module: resp
  
  
 Amber8 Module: resp

I would appreciate if I could be guided to solve this problem.

Thanks
        

　　　　　　　
                                 

　　　　　　　　emilia wu
　　　　　　　　emiliawu_at_dicp.ac.cn
　　　　　　　　　　2005-04-04
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