Hello amber users,
I am trying to do binding energy calculations with one of my ligand-dna
complexes using MMPBSA.py, on amber14. Below is my input file
*&general startframe=1,interval=1000,verbose=2,
keep_files=2,strip_mask=":25-4723" / &pb radiopt=0,inp=1, / &nmode
nmode_igb=0,drms=0.001,dielc=4,maxcyc=20000 / *
the drms value is left to default, i.e, 0.001.
The pb calculations showing no error, while in the nmode calculations the
following error is shown
*Beginning nmode calculations with
/usr/local/amber14/bin/mmpbsa_py_nabnmode calculating complex
contribution...Line minimizer aborted: max number of iterations reachedLine
minimizer aborted: step at lower bound 1e-20Line minimizer
aborted: step at lower bound 1e-20Line minimizer aborted: step
at lower bound 1e-20Line minimizer aborted: step at lower
bound 1e-20Line minimizer aborted: step at lower
bound 1e-20*
and this goes on...
What does this mean, I read a similar issue on the archive but I couldn't
get sufficient insights,
I checked the generated trajectory files. They seem to be normal.
Any help would be appreciated
Thanks
--
*Regards, *
*Praneeth Bommisetti, *
*Fourth year Undergraduate,*
*Integrated M.Sc Chemistry, *
*Indian Institute of Technology Bombay.*
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Received on Fri Aug 05 2016 - 11:30:03 PDT
