Subject: Macromodel: error generating interactions

From: "Patrick Laine" <[email-masked]>
Date: Fri, 12 Apr 2002 11:41:04 -0500

I am trying to submit a conformational search(Monte Carlo) using macromodel and the amber force field and the job will not run because when the program tries to load the parameters from the force field I get a message saying:
INTFFC: No nonbonded params in force field for atom type  17 (OA)
INTFFC: No nonbonded params in force field for atom type  29 (NC)
INTFFC: No nonbonded params in force field for atom type  33 (NE)
INTFFC: No nonbonded params in force field for atom type  34 (NF)
INTFFC: No nonbonded params in force field for atom type  35 (NG)
UPDATE_INT:  INTFFC fails
Monitored BatchMin job completed.
Error generating interactions; see LOG file

When I view the force field and all of the nonbonded params within, I find no problem.  I look for those specific atoms listed above, and I can still not find the problem.  I have tried to redraw those atoms in macromodel, but that doesn't work either.

Your help would be greatly appreciated,
Thank you,

Patrick Laine
Graduate Student
University of Notre Dame
Department of Chemistry and Biochemistry
372 Stepan Hall 
Work:  574-631-4007

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From: John Shelley <[email-masked]>
Date: Fri, 12 Apr 2002 16:05:19 -0700

Hi Wayne,
    Its hard to know for sure what the precise problem is in this case.
    Would you send this to [email-masked] along with the .com, input
structure file (likely the .dat file), the substructure file (if you
are using one... usually the .sbc file), and the .log file, please?  An we
will try to help you out.
    Have you tried a different forcefield (e.g. OPLS-AA)?
    Regards,
              John Shelley
              Senior Scientist, 
              Schrodinger, Inc.
PS. There's an independent user's group mailing list: 
[email-masked]
for MacroModel you might want to join that list too (we participate in
that list too).