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ghcacj(½ð±Ò+4):лл 2010-11-29 18:14:42
Â¥Ö÷×ö»¯Ñ§·´Ó¦, »òÕß¼ÆËãrare event?

metadynamics±È½Ïtricky, µ±È», ËùÓеÄrare eventµÄÄ£Äâ, ÏÖÔÚ»¹¶¼Ã»Óкܺõķ½·¨.

¾õµÃÓм¸µãÖµµÃ¹Ø×¢:

(1) String method

http://www.cims.nyu.edu/~eve2/

(2) Accelerated molecular dynamics methods

ÎÄÏ×Âù¶àµÄ, Ò²ÓÐ×ÛÊö

(3) ÈÕ±¾Óиö¼Ò»ïÔÚ×ö abinit+Blue Moon method, ¿ÉÊÇËÆºõ»¹Ã»ÓÐÊÕ¹¤

(4) LammpsÀïÃæµÄPRD, Ò²ÊÇÕâÒ»ÀàµÄ.

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Life, Love, Laugh.
2Â¥2010-11-29 09:47:59
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meixinqing

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Originally posted by qphll at 2010-11-29 09:47:59:
Â¥Ö÷×ö»¯Ñ§·´Ó¦, »òÕß¼ÆËãrare event?

metadynamics±È½Ïtricky, µ±È», ËùÓеÄrare eventµÄÄ£Äâ, ÏÖÔÚ»¹¶¼Ã»Óкܺõķ½·¨.

¾õµÃÓм¸µãÖµµÃ¹Ø×¢:

(1) String method

[url]http://www.cims.nyu.edu/~e ...

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lsÌá³öµÄ¹ÛµãºÜרҵ£¬ºÇºÇ¡£Ò²²»ÖªµÀËã²»ËãÊǼÆËãС¸ÅÂÊʼþ¡£Ö®Ç°Ïëͨ¹ýfitting potentialÈ»ºóÓÃMM¼ÆËãµÄ£¬µ«ÊÇfitting potentialÃ²ËÆºÜÀ§ÄÑ£¬ÓÃDFTËã³öÀ´µÄ½á¹ûÔõô¶¼²»ÄÜfitµ½L-J potential£¬ËùÒÔÓÃmetadynamics¼ÆËãfree energyÒ²ÊÇÒ»¸ö³¢ÊÔ°É

ÁíÍâÒòΪmetadynamicsÊÇtime independentµÄ ËùÒÔÒ²Ïë¼ÆËãµ½¸ü³¤Ê±¼ä£¬ ab initio¼ÆË㼸¸öps¸Ð¾õ»¹ÊDZȽ϶Ì

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3Â¥2010-11-29 18:22:44
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Originally posted by meixinqing at 2010-11-29 06:38:10:
×î½üÔÚÑо¿metadynamics£¬·¢ÏÖСľ³æÉÏÌÖÂ۵ĺÜÉÙ£¬Ö®ËÑË÷µ½2¸öÏà¹ØÌû×Ó£¬¶¼ÊǺܾÃÒÔǰµÄ

metadynamicsÖ÷ÒªÓÃÓÚ¼ÆËãfree energy£¬ÓкܶàÕë¶Ô²»Í¬variablesµÄsampling·½·¨£¬ÎÒ×Ô¼ºÓõıȽ϶àÊÇcoordination num ...

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4Â¥2011-02-27 11:18:04
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gavinliu7390

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chaizhm(½ð±Ò+2): лл 2011-12-19 11:22:18
metadynamics·­Òë³ÉÖÐÎÄÊǾ޶¯Á¦Ñ§¡£Êµ¼ÊÊÇÁ¬ÐøµÄÓÃNVTϵ×ÚÄ£ÄâÀ´Ì½Ë÷Ïà±ä¡£²»ÊÇÓÃÀ´¼ÆËãÌåϵµÄ×ÔÓÉÄÜ¡£Ëüʵ¼Ê¾ÍÊÇÒ»¸ö¼ÓÇ¿°æµÄNPTϵ×Ú¡£
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sucrly

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5Â¥: Originally posted by gavinliu7390 at 2011-12-18 23:24:02
metadynamics·­Òë³ÉÖÐÎÄÊǾ޶¯Á¦Ñ§¡£Êµ¼ÊÊÇÁ¬ÐøµÄÓÃNVTϵ×ÚÄ£ÄâÀ´Ì½Ë÷Ïà±ä¡£²»ÊÇÓÃÀ´¼ÆËãÌåϵµÄ×ÔÓÉÄÜ¡£Ëüʵ¼Ê¾ÍÊÇÒ»¸ö¼ÓÇ¿°æµÄNPTϵ×Ú¡£

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luzihen

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5Â¥: Originally posted by gavinliu7390 at 2011-12-18 23:24:02
metadynamics·­Òë³ÉÖÐÎÄÊǾ޶¯Á¦Ñ§¡£Êµ¼ÊÊÇÁ¬ÐøµÄÓÃNVTϵ×ÚÄ£ÄâÀ´Ì½Ë÷Ïà±ä¡£²»ÊÇÓÃÀ´¼ÆËãÌåϵµÄ×ÔÓÉÄÜ¡£Ëüʵ¼Ê¾ÍÊÇÒ»¸ö¼ÓÇ¿°æµÄNPTϵ×Ú¡£

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