Hello all,
I am trying to run MMPBSA.py.MPI of AmberTools 14. The mmpbsa.in file
includes parameters for pb and nmode calculations.
*mmpbsa.in <
http://mmpbsa.in> >>*
Input file for running PB and NM
&general
startframe=1, endframe=100, keep_files=2, strip_mask=":WAT:Na+"
/
&pb
istrng=0.100, exdi=80.0, indi=2.0,
/
&nmode
nmstartframe=1, nmendframe=10, nminterval=1, nmode_istrng=0.1,
/
*The command used is *
-> mpirun -np 10 MMPBSA.py.MPI -O -i mmpbsa.in -o ENERGYcomplex_ZT0268.dat
-sp complex.leap.prm -cp complex.leap_ZT0268.prm -rp receptor.leap.prm -lp
ZT0268_h.pdb_bcc.mol2.leap.prm -y complex.prod4.mdcrd > progress.log
I am getting the error "
*In _MMPBSA_complex.mdcrd.0, expect only 3 or 6 box coords, got 4Error:
Box line=[ 86.445 66.753 65.982 86.826*"
I visualised the solvated complex.prm and corresponding mdcrd file and it
seems perfectly fine.
Please help me out with this error.
Thanks
--
--
SUNITA GUPTA
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Received on Fri Sep 04 2015 - 00:30:03 PDT
