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Up Directory CCL input.notes
Date: Fri, 12 May 1995 15:40:59 -0400
From: mfrancl (Francl Michelle M)
To: srusso
Subject: input.notes
X-UIDL: 800307735.009

###### annotated sample input files for CHELP-SVD ###### 

ready to run files are on the gopher under names given corresponding output for verification also given 

CHELP-SVD input: (chelp.input)

L-cys.arc #archive file name
L-cysteine 100 points VdW factor of 1.0, range 1-3 #title up to 3 lines, followed by blank 

0 0 1 0 0 0 0 0 0 0 # printing options (see code), option 3 must be turned on to use SVD 6 # number of d functions
1.7 1.8 1.8 1.6 1.2 1.8 1.2 1.2 1.8 2.0 1.2 1.2 1.2 1.2 # atomic radii in angstroms, in order found in wavefn 100 # number of points to fit, max 40,000 1.0 3.0 15. 15. 15. # min van der Waals radius factor, max VdW factor, box dimensions in A, see note below 14 # number of atom centers to fit
1 2 3 4 5 6 7 8 9 10 11 12 13 14 # numbers of atoms to fit 

NOTE: The envelope in which points are selected for the molecule is set by the VdW factors above. The min and max factors are multiplied by the atomic radii to define to envelope. The box size is set to be large enough to accommodate the entire molecular envelope, but not so large as to have to toss out lots of points.

_______________________________________________________________________________________________________________ SVD input: (svd.input)


12 12 # size of matrix (1+number of atoms) #### The A matrix from CHELP-SVD output #### ##	no modification needed	##
193.5419 195.6732 188.6914 193.1688 173.1352 188.9741 192.5455 192.1356 169.5510 169.8097 
163.3787 0.5000
195.6732 207.8134 204.9589 206.4259 190.0282 188.2251 192.4382 192.2651 188.1629 188.5364 178.1772 0.5000
188.6914 204.9589 211.6359 198.1942 187.1107 185.0387 182.3781 182.3997 188.4557 188.8394 172.3992 0.5000
193.1688 206.4259 198.1942 214.8999 198.2303 179.9370 192.7221 192.3144 193.9755 194.2372 190.8160 0.5000
173.1352 190.0282 187.1107 198.2303 193.2560 161.9996 171.0588 170.8127 192.2716 192.5727 187.3254 0.5000
188.9741 188.2251 185.0387 179.9370 161.9996 193.1856 184.8131 184.5940 159.6795 159.9598 151.3303 0.5000
192.5455 192.4382 182.3781 192.7221 171.0588 184.8131 199.4956 188.3393 168.8308 164.1939 162.6603 0.5000
192.1356 192.2651 182.3997 192.3144 170.8127 184.5940 188.3393 198.1537 163.8353 168.8569 162.3517 0.5000
169.5510 188.1629 188.4557 193.9755 192.2716 159.6795 168.8308 163.8353 199.7156 188.3005 183.6653 0.5000
169.8097 188.5364 188.8394 194.2372 192.5727 159.9598 164.1939 168.8569 188.3005 200.5976 183.7923 0.5000
163.3787 178.1772 172.3992 190.8160 187.3254 151.3303 162.6603 162.3517 183.6653 183.7923 188.4179 0.5000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
___________________________________________________________________________________________________________ QR input: (qr.input)

1 # always 1
12 12 # size of matrix (1+number of atoms) ## V matrix from SVD output, no modification needed ## 
-0.2982 0.3166 -0.0631 0.0140 -0.0377
0.0196 -0.0349 0.0031 -0.2067 0.0523
-0.7480 0.4458
-0.3176 0.0813 0.1911 -0.0525 0.3151
-0.1353 0.1114 0.1946 -0.7764 -0.0103
0.2534 -0.1351
-0.3124 0.0053 0.6833 -0.0779 0.1801
-0.1618 0.2682 -0.4448 0.3152 0.0021
-0.0363 0.0177
-0.3220 -0.0698 -0.2450 -0.0525 0.4905
-0.1769 0.1621 0.5369 0.4467 0.0485
0.0748 0.1863
-0.3025 -0.3123 -0.0850 0.0068 -0.0499
0.0046 -0.0257 0.0796 0.0457 0.0532
-0.4615 -0.7591
-0.2841 0.4148 0.1997 0.0406 -0.6661
-0.0854 0.1025 0.4144 0.1513 -0.0240
0.1939 -0.1066
-0.2935 0.3374 -0.2434 0.4589 0.1421
-0.2880 -0.5020 -0.3337 0.1012 -0.0328
0.1884 -0.1302
-0.2962 0.3352 -0.3130 -0.4139 0.0829
0.6116 0.1426 -0.2698 0.0700 -0.0296
0.1825 -0.1322
-0.2987 -0.3570 0.1814 0.5647 -0.0379
0.6024 -0.0711 0.0965 -0.0149 -0.0225
0.1073 0.2016
-0.3012 -0.3616 0.0899 -0.5304 -0.1841
-0.0740 -0.6239 0.0097 -0.0055 -0.0250
0.1145 0.2160
-0.2878 -0.3665 -0.4327 0.0664 -0.3398
-0.3018 0.4585 -0.3193 -0.1219 -0.0463
0.1310 0.1959
-0.0081 0.0011 -0.0060 0.0074 -0.0467
0.0107 -0.0099 -0.0492 -0.0192 0.9931
0.0910 0.0150




Modified: Mon May 22 16:00:00 1995 GMT
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