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.pharmazie.uni-halle.de
Phone: (49)345 - 55 25 043
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Received on Fri Mar 13 2009 - 01:21:26 PDT
