Dear All Amber users;
I would like to take an energy minimization only based on GB energy,
even though the energy model is not right. So I select ntf=8.
But it still reports VDWAALS and EEL energy.
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -1.2636E+04 4.6321E+00 4.2128E+01 NH2 1969
BOND = 0.0000 ANGLE = 0.0000 DIHED =
0.0000
VDWAALS = -1154.8397 EEL = -8971.0206 EGB =
-2510.0640
1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT =
0.0000
when I tried ntf=7. The results are exactly the same. When I check the code
force.f in /src/sander, there seems no ntf<8 choice. Could you please point
to me whether I can only select GB force for energy minimization? Or you
can
paste a right input file?
My input is as follows.
GB energy minimization
&cntrl imin=1, maxcyc=10
cut=300.0, igb=1, saltcon=0, gbsa=0, extdiel=80.0, intdiel=1.0
ntpr=1, ntx=1, ntb=0, ntf=8
&end
&end
Thank you very much.
zqyork
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Received on Mon Aug 29 2011 - 10:30:02 PDT
