Dear amber developers,
I used MMPBSA.PY to calculate entropy, but there are some process I don't understand.
The mmpbsa.in file as following:
############################################
&general
verbose=1, keep_files=2, use_sander=1,
startfram=2001, endframe=2006, interval=5,
/
...
/
&nmode
nmstartframe=1,
nmendframe=2,
nminterval=1,
dielc=1.0,
drms=0.001,
maxcyc=10000,
nmode_igb=1,
nmode_istrng=0.0,
/
################################################################
The process file pbsa.log as following:
################################################################
....
2 frames were processed by cpptraj for use in calculation.
2 frames were processed by cpptraj for nmode calculations.
Running calculations on normal system...
Beginning PB calculations with /home/haomiao/md/amber16/bin/sander
calculating complex contribution...
calculating receptor contribution...
calculating ligand contribution...
Beginning nmode calculations with /home/haomiao/md/amber16/bin/mmpbsa_py_nabnmode
calculating complex contribution...
Line minimizer aborted: step at upper bound 0.070443205
Line minimizer aborted: step at upper bound 0.00067657615
Line minimizer aborted: step at upper bound 0.0004082432
Line minimizer aborted: step at upper bound 0.011483969
Line minimizer aborted: step at upper bound 0.011409417
Line minimizer aborted: step at upper bound 0.046362475
Line minimizer aborted: step at upper bound 0.0001097595
calculating receptor contribution...
Line minimizer aborted: step at upper bound 0.0023964902
Line minimizer aborted: step at upper bound 0.050352631
Line minimizer aborted: step at upper bound 0.0015487836
calculating ligand contribution...
Line minimizer aborted: step at upper bound 0.086856859
Line minimizer aborted: step at upper bound 9.4704377e-05
Line minimizer aborted: step at upper bound 0.0017161722
Line minimizer aborted: step at upper bound 0.0054606726
Timing:
Total setup time: 0.002 min.
Creating trajectories with cpptraj: 0.015 min.
Total calculation time: 5.222 min.
....
#############################################################################
I want to know the mean about "Line minimizer aborted: step at upper bound 0.0054606726" ,and how to deal with it? Thank you in advance!
Qiankun
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Received on Thu Sep 13 2018 - 18:00:02 PDT
