Hi,
I want to generate RESP charge of raloxifene. I have generated a GAMESS
input using the RED-tools for which i am getting a warning while running
gamess. my inputs are mentioned below. i think the coordinates of my
molecule are changed. Is that so? thanks in advance
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> ! Keywords below are only useful for providing a starting
input...
INPUT CARD> ! See the GAMESS-US
documentation...
INPUT CARD> $CONTRL ICHARG=0
MPLEVL=0
INPUT CARD> RUNTYP=OPTIMIZE SCFTYP=RHF
EXETYP=RUN
INPUT CARD> MULT=1 UNITS=ANGS
MAXIT=200
INPUT CARD> ! INTTYP=HONDO QMTTOL=1.0E-08 ITOL=30
ICUT=20
INPUT CARD> COORD=CART
$END
INPUT CARD> $SCF DIRSCF=.T. CONV=1.0E-08
$END
INPUT CARD> $SYSTEM TIMLIM=50000 MWORDS=32 MEMDDI=0
$END
INPUT CARD> $STATPT NSTEP=200
OPTTOL=1.0E-06
INPUT CARD> HESS=CALC IHREP=10
$END
INPUT CARD> $FORCE METHOD=ANALYTIC VIBANL=.F.
$END
INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1
NPFUNC=0
INPUT CARD> DIFFSP=.F.
$END
INPUT CARD> $GUESS GUESS=HUCKEL
$END
INPUT CARD>
$DATA
INPUT CARD> GAMESS-US optimization output to be used by
R.E.D.
INPUT CARD>
C1
INPUT CARD> C 6.0 69.676 36.264
71.663
INPUT CARD> H 1.0 70.368 35.905
72.329
INPUT CARD> C 6.0 69.833 37.528
71.075
INPUT CARD> H 1.0 70.648 38.097
71.320
INPUT CARD> C 6.0 68.867 38.050
70.173
INPUT CARD> O 8.0 68.904 39.304
69.677
INPUT CARD> H 1.0 68.122 39.642
69.184
INPUT CARD> C 6.0 67.761 37.239
69.837
INPUT CARD> H 1.0 67.050 37.595
69.204
INPUT CARD> C 6.0 67.621 35.977
70.405
INPUT CARD> S 16.0 66.312 34.906
70.034
INPUT CARD> C 6.0 67.053 33.711
71.057
INPUT CARD> C 6.0 66.459 32.457
71.142
INPUT CARD> C 6.0 66.211 31.711
69.955
INPUT CARD> H 1.0 66.491 32.089
69.043
INPUT CARD> C 6.0 65.589 30.460
70.008
INPUT CARD> H 1.0 65.409 29.934
69.148
INPUT CARD> C 6.0 65.182 29.929
71.247
INPUT CARD> O 8.0 64.577 28.734
71.311
INPUT CARD> H 1.0 64.127 28.476
72.139
INPUT CARD> C 6.0 65.414 30.651
72.433
INPUT CARD> H 1.0 65.126 30.247
73.329
INPUT CARD> C 6.0 66.053 31.895
72.384
INPUT CARD> H 1.0 66.218 32.406
73.256
INPUT CARD> C 6.0 68.542 35.462
71.324
INPUT CARD> C 6.0 68.199 34.192
71.735
INPUT CARD> C 6.0 68.868 33.458
72.740
INPUT CARD> O 8.0 69.395 32.392
72.429
INPUT CARD> C 6.0 68.859 33.896
74.108
INPUT CARD> C 6.0 69.769 33.338
75.036
INPUT CARD> H 1.0 70.472 32.660
74.754
INPUT CARD> C 6.0 69.722 33.708
76.403
32000000 WORDS OF MEMORY AVAILABLE
* * * WARNING * * *
OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS.
YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY
A) TRANSLATION TO THE CENTER OF MASS, THEN
B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR.
HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY,
SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES,
OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA
WILL NOT BE USED CORRECTLY IN THIS RUN.
THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY
BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY
UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION.
AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT
THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED.
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Received on Sat Sep 15 2012 - 05:30:04 PDT
