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bay__gulf
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lei0736(½ð±Ò+3,VIP+0):лл 3-30 19:57
lei0736(½ð±Ò+3,VIP+0):лл 3-30 19:57
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Free energy calculation is a challenge problem in MD. However, there are still many methods can do it: Perturbation method, Test particle method, Nonequilibrium method, Normal mode analysis. FEP×ÔÓÉÄÜ΢ÈÅ ABF É¡ÐÎÈ¡Ñù |
4Â¥2009-03-30 12:51:28
lei0736
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xuefei06(½ð±Ò+1,VIP+0):3Q£¡ 3-30 11:08
2Â¥2009-03-30 10:13:03
superdirac
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lei0736(½ð±Ò+4,VIP+0):лл 3-30 19:57
lei0736(½ð±Ò+4,VIP+0):лл 3-30 19:57
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Chipot Free Energy Calculations-Theory and Applications in Chemistry and Biology ¶Ô½ü20ÄêÀ´ ×ÔÓÉÄܼÆËãÁìÓòµÄÖ÷Òª·½·¨µÄÒ»¸ö×ܽá. Õâ±¾ÊéÇ¿ÁÒÍÆ¼ö. µ±È»¿ÉÒÔ·ÖÕ½ڿ´.ÓÐЩ»ù´¡ÖªÊ¶²»¹»µÄ»°¿ÉÒÔ¿´ Understanding Molecular Simulation_From Algorithms to Applications Daan Frenkel and Berend Smit 2002 ÊÇÒ»±¾ ·Ö×ÓÄ£Äâ »ù´¡ÐÔ֪ʶ½²½âµÄ¾µäÖ®×÷. [ Last edited by superdirac on 2009-3-30 at 12:31 ] |

3Â¥2009-03-30 12:23:55
superdirac
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lei0736(½ð±Ò+3,VIP+0):лл 3-30 19:58
lei0736(½ð±Ò+3,VIP+0):лл 3-30 19:58
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FEP free energy perturbation ×ÔÓÉÄÜ΢ÈÅ ABF adaptive biasing force ×ÔÊÊӦƫÖÃÁ¦·½·¨ US umbrella sampling É¡ÐÎÈ¡Ñù |

5Â¥2009-03-30 14:10:24














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