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ChemiAndy

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wangcui2011(½ð±Ò+2): µÈÁ˺þã¬ÖÕÓÚÓÐÁËÒ»¸öÃ÷È·µÄ½â´ð~Ì«¸ÐлÁË£¡ÔÙ´Îллָµã 2011-09-16 10:15:54
ghcacj(½ð±Ò+8): лл 2011-09-16 13:09:48
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cpmd2cubeÊÇÕâÑùÓõģº

$cpmd2cube.x -dens -center DENSITY

.read input file ... done
I think you stored a density (sum^2 =  0.73398078E-03)
.building g vectors ... done
create pdb file DENSITY.pdb... done
.handling file DENSITY
real-space grid was:  70       70       70;   using:       70       70       70
.calculate density ... done   
Integral|| =    1219.8565648868585        6748.3344962837027           343000
Integral() =    1219.8565648868585        6748.3344962837027           343000
creating cube file DENSITY.cube... done

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2Â¥2011-09-16 07:08:21
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wangcui2011

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by ChemiAndy at 2011-09-16 07:08:21:
Ðֵܣ¬È¥µô --

cpmd2cubeÊÇÕâÑùÓõģº

$cpmd2cube.x -dens -center DENSITY

.read input file ... done
I think you stored a density (sum^2 =  0.73398078E-03)
.building g vectors ... done
cre ...

Õâ´ÎÕÒµ½ÎļþÁË£¬µ«Êǽá¹ûÈ´ÊÇÕâÑùµÄ£º
.read input file ... read_density_file, c0 incorrectly sized
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3Â¥2011-09-16 10:53:05
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º£ÔÏ315

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by ChemiAndy at 2011-09-16 07:08:21
Ðֵܣ¬È¥µô --

cpmd2cubeÊÇÕâÑùÓõģº

$cpmd2cube.x -dens -center DENSITY

.read input file ... done
I think you stored a density (sum^2 =  0.73398078E-03)
.building g vectors ... done
creat ...

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4Â¥2014-10-19 16:08:22
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ChemiAndy

ľ³æ (ÕýʽдÊÖ)


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jbn1002

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ÒýÓûØÌû:
4Â¥: Originally posted by º£ÔÏ315 at 2014-10-19 16:08:22
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