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konglingbing

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[ Last edited by konglingbing on 2011-2-17 at 13:26 ]
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konglingbing(½ð±Ò+3): 2011-02-25 20:37:07
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konglingbing

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by ÌÚÁúÔÆ·É at 2011-02-24 17:05:08:
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# SQUEEZE RESULTS (APPEND TO CIF)
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
         1     0.000     0.000     0.000     653.2      37.9
         2    -0.024     0.499     0.499    2646.7     173.1
_platon_squeeze_details
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3Â¥2011-02-25 20:41:46
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ÌÚÁúÔÆ·É

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konglingbing(½ð±Ò+1): 2011-02-25 21:52:55
ÒýÓûØÌû:
Originally posted by konglingbing at 2011-02-25 20:41:46:
Çë½Ìsqueeze Ö®ºó£¬²úÉúµÄsqfÎļþÖÐÀýÈçÏÂÃæËùʾ¸÷´ú±íʲô
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
...

(residual electron density  xxxx e per unit cel) ¡Â £¨electron density of solvent molecule such as water£©
4Â¥2011-02-25 21:15:12
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konglingbing

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by ÌÚÁúÔÆ·É at 2011-02-25 21:15:12:
(residual electron density  xxxx e per unit cel) ¡Â £¨electron density of solvent molecule such as water£©

which one is residual electron density per unit cel?
5Â¥2011-02-25 21:21:48
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nash603(½ð±Ò+1): лл»ØÌû½»Á÷£¡»¶Ó­³£À´¾§Ìå°æ£¡ 2011-02-26 11:08:56
µç×Ó²ÐÁôÃܶȣ¬¸úÄã˵µÄÕâ¸öelectrons in the void space per unit²î²»¶à
6Â¥2011-02-25 22:01:13
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konglingbing

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by ÌÚÁúÔÆ·É at 2011-02-25 22:01:13:
µç×Ó²ÐÁôÃܶȣ¬¸úÄã˵µÄÕâ¸öelectrons in the void space per unit²î²»¶à

ÎÒ¿ÉÄÜûÓбí´ïÇå³þ£¬
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      1     0.000     0.000     0.000     653.2      37.9
         2    -0.024     0.499     0.499    2646.7     173.1
ÖÐ37.9ºÍ173.1 ÊÇʲô£¬ÊÇSQUEEZE µôµÄµç×ÓÂð
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7Â¥2011-02-25 23:58:38
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maolC

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¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
6Â¥: Originally posted by ÌÚÁúÔÆ·É at 2011-02-25 22:01:13
µç×Ó²ÐÁôÃܶȣ¬¸úÄã˵µÄÕâ¸öelectrons in the void space per unit²î²»¶à

Çó½â ÎÒÓÃplaton ×ÜÊÇûÓÐsqfÎļþ²úÉú ÊÇÔõô»ØÊ°¡£¿
8Â¥2013-11-06 23:27:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qiyue0106

½ð³æ (³õÈëÎÄ̳)


ÒýÓûØÌû:
8Â¥: Originally posted by maolC at 2013-11-06 23:27:17
Çó½â ÎÒÓÃplaton ×ÜÊÇûÓÐsqfÎļþ²úÉú ÊÇÔõô»ØÊ°¡£¿...

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