Hi all,
I have a question about convergence criteria when xmin is used. I am using
AmberTools17. It looks like the calculation stops before the maxcyc and
before reaching the drms. In addition, there is no report for "FINAL
RESULTS". Is it normal or did I miss something?
The following is my input for a minimization:
============>
Minimization
&cntrl
imin = 1, maxcyc = 5000,
ntpr=100, cut = 999.0,
drms=0.001
ntb=0, ntmin=3,
ibelly=1
bellymask=":CU<:15&!((:60,84,93,258,262,295&!.C,O,N,H,CA,HA)|:392,393,487)"
/
<============
The end of the output is as follows:
=========>
NSTEP ENERGY RMS GMAX NAME NUMBER
1100 -5.2325E+03 3.4317E-03 4.4629E-02 CE2 3639
BOND = 88.3853 ANGLE = 332.4394 DIHED =
1840.3233
VDWAALS = -1958.7768 EEL = -13374.8857 HBOND =
0.0000
1-4 VDW = 560.3621 1-4 EEL = 7279.6694 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1144 -5.2325E+03 1.6598E-03 1.7548E-02 HG2 1271
BOND = 88.3869 ANGLE = 332.4217 DIHED =
1840.2660
VDWAALS = -1958.7615 EEL = -13374.7458 HBOND =
0.0000
1-4 VDW = 560.3578 1-4 EEL = 7279.5895 RESTRAINT =
0.0000
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| Build the list 0.19 (97.95% of List )
| Other 0.00 ( 2.05% of List )
| List time 0.19 ( 0.20% of Nonbo)
| Short_ene time 95.01 (99.70% of Direc)
.........
<=========
Thanks in advance!
Junjun
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Received on Tue May 16 2017 - 03:00:03 PDT
