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sobereva

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zhou2009: ½ð±Ò+3 2013-11-20 16:56:40
shuangliu: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2014-03-26 14:26:17
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12Â¥2013-11-19 18:49:55
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lishijunzong

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10Â¥: Originally posted by ǹÏÂÓλê at 2013-11-19 11:31:23
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SMD£º ¶ÔÓÚTruhlar ¼°ºÏ×÷ÕßµÄSMDÈܼÁ»¯Ä£ÐÍʹÓð뾶ºÍ·Ç¾²µçÏî½øÐÐ
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13Â¥2013-11-19 18:55:39
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ÆæÆæÖí

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12Â¥: Originally posted by sobereva at 2013-11-19 18:49:55
SMDÈܼÁÄ£ÐͰüº¬Á˾²µçºÍ·Ç¾²µçÁ½²¿·Ö¡£¾²µç²¿·ÖÊÇʹÓÃÌØ¶¨²ÎÊýÏÂ×öIEFPCM¼ÆË㣬·Ç¾²µç²¿·ÖÊǸù¾ÝÔ­×ÓÀàÐͺͽӴ¥Ãæ»ý½üËÆµÃµ½µÄ¡£²ÎÊýÊǸù¾ÝÁ½Ç§¶à¸ö²Î¿¼Êý¾ÝÄâºÏ³öÀ´µÄ£¬Ä¿µÄÔÚÓڵõ½×¼È·µÄÈܽâ×ÔÓÉÄÜ¡£

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Do an IEFPCM calculation with radii and non-electrostatic terms for Truhlar and coworkers¡¯ SMD solvation model [Marenich09]. This is the recommended choice for computing ¦¤G of solvation, which accomplished by performing gas phase and SCRF=SMDcalculations
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14Â¥2014-04-08 22:26:51
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shuangliu

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ÒýÓûØÌû:
14Â¥: Originally posted by ÆæÆæÖí at 2014-04-08 22:26:51
Do an IEFPCM calculation with radii and non-electrostatic terms for Truhlar and coworkers¡¯ SMD solvation model . This is the recommended choice for computing ¦¤G of solvation, which accomplished by ...

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