This is the new input file:
&cntrl
imin=1, maxcyc=1000,ncyc=1000,
ntc=1,nscm=500,
ntb=1, cut=10,
ntpr=1,iscale=5,
nmropt=2,
/
&wt type='END' /
LISTOUT=POUT
DIPOLE=RST.dip
END
RST.dip file:
&align
ndip=47, gigj = 47*-3.163, dwt=47*0.05,
freezemol=.true.,num_datasets=1,
dataset=1
id(1)=76, jd(1)=77, dobsl(1)=0.2, dobsu(1)=20.2,
id(2)=111, jd(2)=2, dobsl(2)=-7.5, dobsu(2)=12.5,
id(3)=199, jd(3)=200, dobsl(3)=-18.9, dobsu(3)=1.1,
id(4)=244, jd(4)=245, dobsl(4)= -23.4, dobsu(4)=3.4,
id(5)=437, jd(5)=438, dobsl(5)=3.5, dobsu(5)=23.5,
id(6)=470, jd(6)=471, dobsl(6)=-35.2, dobsu(6)=-15.2,
id(7)=481, jd(7)=482, dobsl(7)=3.4, dobsu(7)=23.4,
id(8)=642, jd(8)=643, dobsl(8)=7.3, dobsu(8)=27.3,
id(9)=657, jd(9)=658, dobsl(9)=-9.5, dobsu(9)=10.5,
id(10)=668, jd(10)=669, dobsl(10)=3.4, dobsu(10)=23.4,
id(11)=724, jd(11)=725, dobsl(11)=-12.6, dobsu(11)=7.4,
id(12)=853, jd(12)=854, dobsl(12)=4.2, dobsu(12)=24.2,
id(13)=860, jd(13)=861, dobsl(13)=4.6, dobsu(13)=24.6,
id(14)=920, jd(14)=921, dobsl(14)=-12.6, dobsu(14)=7.4,
id(15)=944, jd(15)=945, dobsl(15)=2.0, dobsu(15)=22.0,
..
..
..
output:
Local SIZE OF NONBOND LIST = 4418998
| TOTAL SIZE OF NONBOND LIST = 17362736
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -1.5664E+05 NaN 0.0000E+00 FE 1
BOND = 1276.0880 ANGLE = 3721.6506 DIHED =
4155.6977
VDWAALS = 13695.9875 EEL = -196487.9017 HBOND =
0.0000
1-4 VDW = 1425.1417 1-4 EEL = 15534.2259 RESTRAINT =
43.6057
EAMBER = -156679.1101
Eliana
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Received on Mon Oct 19 2009 - 12:30:03 PDT
