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[ Last edited by konglingbing on 2011-2-17 at 13:26 ]
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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(½ð±Ò+3): 2011-02-25 20:37:07
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1¡¢ÓÃplaton squeeze´¦Àíins»òÕßres£¬°ÑsqfÖеÄÊý¾Ý¿¼Èëcif
2¡¢omit¿ÉÒÔ·ÅÔÚ×îºóÓÃ
3¡¢squeezeÖ®ºóÊý¾ÝÒ»°ã¶¼»á±äºÃ£¬¿ÉÒÔʹÓÃÆäËüµÄÃüÁîÐÞ¸ÄÊý¾Ýµ½×îÍêÃÀ¡£
4¡¢ºÃÏóÊÇ0.95£¬×îºÃÒª´óÓÚ0.97
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2Â¥2011-02-24 17:05:08
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konglingbing

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by ÌÚÁúÔÆ·É at 2011-02-24 17:05:08:
¸öÈËÈÏΪ£º
1¡¢ÓÃplaton squeeze´¦Àíins»òÕßres£¬°ÑsqfÖеÄÊý¾Ý¿¼Èëcif
2¡¢omit¿ÉÒÔ·ÅÔÚ×îºóÓÃ
3¡¢squeezeÖ®ºóÊý¾ÝÒ»°ã¶¼»á±äºÃ£¬¿ÉÒÔʹÓÃÆäËüµÄÃüÁîÐÞ¸ÄÊý¾Ýµ½×îÍêÃÀ¡£
4¡¢ºÃÏóÊÇ0.95£¬×îºÃÒª´óÓÚ0.97
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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
  _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
; ?
;
Ôõô¸ù¾Ýelectrons in the void space per unitÈ¥ÍÆ²âÈܼÁ
3Â¥2011-02-25 20:41:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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