AMBER Archive (2009)

Subject: Re: [AMBER] RDC and alignment tensor

From: Eliana Asciutto (ekasciut_at_gmail.com)
Date: Mon Oct 19 2009 - 14:03:43 CDT

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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