AMBER Archive (2009)

Subject: [AMBER] Problems with MM-PBSA Calculation after MD

From: German Erlenkamp (german.erlenkamp_at_pharmazie.uni-halle.de)
Date: Thu Mar 12 2009 - 04:28:23 CDT

Dear Amber-Users,

I've got a problem with the MM-PBSA calculation after my MD.
Here is the output with the error-message:

     BOX TYPE: TRUNCATED OCTAHEDRON

--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------

General flags:
  imin = 1, nmropt = 0

Nature and format of input:
   ntx = 1, irest = 0, ntrx = 1

Nature and format of output:
   ntxo = 1, ntpr = 50, ntrx = 1,
   ntwr = 500, iwrap = 0, ntwx = 0,
   ntwv = 0, ntwe = 0, ioutfm = 0,
   ntwprt = 0, idecomp = 0, rbornstat= 0

Potential function:
   ntf = 1, ntb = 0, igb = 2,
   nsnb = 99999, ipol = 0, gbsa = 0,
   iesp = 0, dielc = 1.00000, cut= 999.00000,
   intdiel = 1.00000, saltcon = 0.00000, offset = 0.09000,
   gbalpha= 0.80000, gbbeta = 0.00000, gbgamma = 2.90912,
   surften = 1.00000, rdt = 0.00000, rgbmax = 25.00000,
   alpb = 0, scnb = 2.00000, scee = 1.20000,

Frozen or restrained atoms:
  ibelly = 0 , ntr = 0

Energy minimization:
         maxcyc = 1, ncyc = 0, ntmin = 1,
        dx0 =0.01000, drms = 0.00010

 Error: ifbox=2 in prmtop but angles are not correct

*** input error(s)

The 'input error(s)' message is my problem.

The funny thing is: a few weeks ago I made the same MD and everything
works fine.

Does somebody know how to solve the problem?

Thanks in advance.

Best regards

German 

-- 
German Erlenkamp
Institut fuer Pharmazeutische Chemie
Martin-Luther-Universitaet Halle	
Wolfgang-Langenbeck-Str.4
06120 Halle/ Saale

E-Mail:	german.erlenkamp_at_pharmazie.uni-halle.de
Phone: (49)345 - 55 25 043

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