²é¿´: 503  |  »Ø¸´: 3
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

tpp001

½ð³æ (ÖøÃûдÊÖ)

[½»Á÷] [ÇóÖú]²ËÄñÇë½ÌÒ»¸ö·Ö×Ó¶¯Á¦Ñ§ÎÊÌâ

ÔÚÎÄÏ×Öг£³£¿´µ½£¬ nobond section: vdw -_summation method _Groupbased
                                                    coulomb_summation method_Ewald
ÎÒÈÏΪÕâÊǶԷǼü×÷ÓõĴ¦Àí£º¶Ô·¶µÃ»ªÁ¦ÇóºÍ·½·¨¡ª¡ª²ÉÓÃgroup based
                                          ¶Ô¿âÂØÁ¦ÇóºÍ·½·¨¡ª¡ª²ÉÓÃEwald
ÎÒÏëÖªµÀÕâÀïµÄgroup based ºÍ ewald ÊÇʲôÒâ˼£¬ÔõôÀí½â¡£
»Ø¸´´ËÂ¥
ÃÔãÔÚ֪ʶµÄº£ÑóÀÐèÒªÄãµÄÖ¸µ¼¡£thankyou
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zyy816

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï
lei0736(½ð±Ò+3,VIP+0):ллָµã
group based ¶ÔÓ¦µÄÊÇ atom based
±ÈÈç¼×»ù£¬Ç°Õ߰Ѽ׻ù×÷Ϊһ¸öÕûÌåÀ´´¦Àí£¬ºóÕß¾ÍÊÇ3¸öHÓë1¸öCÀ´´¦Àí
ËùÒÔǰÕ߸ü¿ì£¬µ«ÊÇÎþÉüһЩ׼ȷÐÔ

ewald ÊÇרÃÅËã¿âÂØ×÷Óõķ½·¨£¬Õâ¸öÄãÒª¿´·Ö×ÓÄ£ÄâÊé¼®£¬Ò»°ã¶¼ÓÐ˵µÄ¡£
×ܵÄÒâ˼¾ÍÊÇ·Ö×ÓÖ®¼ä¾²µç×÷ÓÃÒ»ÖÖÌØÊâ·½·¨£¬ÀíÂÛ¿´ÆðÀ´±È½ÏÍ·´óµÄ£¬ºÇºÇ¡£
2Â¥2008-03-26 15:32:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

saitou

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by zyy816 at 2008-3-26 15:32:
group based ¶ÔÓ¦µÄÊÇ atom based
±ÈÈç¼×»ù£¬Ç°Õ߰Ѽ׻ù×÷Ϊһ¸öÕûÌåÀ´´¦Àí£¬ºóÕß¾ÍÊÇ3¸öHÓë1¸öCÀ´´¦Àí
ËùÒÔǰÕ߸ü¿ì£¬µ«ÊÇÎþÉüһЩ׼ȷÐÔ

ewald ÊÇרÃÅËã¿âÂØ×÷Óõķ½·¨£¬Õâ¸öÄãÒª¿´·Ö×ÓÄ£ÄâÊé¼®£¬Ò»°ã¶¼ÓÐ ...

ÎҾͽÓ×ÅÎʸöÎÊÌâÁË£ºÈç¹ûÊÇÒÔatom based¼ÆËã¿âÂ×Á¦£¬ÓÚewald·¨¿Ï¶¨ÊDz»Ò»ÑùµÄ£¬ÄÇôÁ½¸ö½á¹ûÊÇ·ñ¶¼¿ÉÒÔ½ÓÊÜÄØ£¿
²»Åׯú£¬²»·ÅÆú
3Â¥2008-03-28 15:23:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ tpp001 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼²©] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 4/200 2026-02-23 06:46 by jsjzfl
[˶²©¼ÒÔ°] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 8rmuugja8q 2026-02-22 6/300 2026-02-23 06:39 by w4l55oybr1
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 w89i99eaeh 2026-02-22 4/200 2026-02-23 06:36 by w4l55oybr1
[²©ºóÖ®¼Ò] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 5/250 2026-02-23 06:34 by w4l55oybr1
[¹«Åɳö¹ú] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 khieu8v8m0 2026-02-22 5/250 2026-02-23 06:29 by w4l55oybr1
[˶²©¼ÒÔ°] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 8/400 2026-02-23 06:24 by w4l55oybr1
[²©ºóÖ®¼Ò] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +6 3dfhjxgsh7 2026-02-22 8/400 2026-02-23 06:21 by w4l55oybr1
[¿¼ÑÐ] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 usprnugpzw 2026-02-21 10/500 2026-02-23 04:58 by 5jlh3qtdvx
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 khieu8v8m0 2026-02-22 6/300 2026-02-23 02:08 by 5jlh3qtdvx
[¿¼²©] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +5 3dfhjxgsh7 2026-02-22 6/300 2026-02-23 02:04 by 5jlh3qtdvx
[½Ìʦ֮¼Ò] °æÃæ·Ñ¸Ã½»Âð +7 Æ»¹ûÔÚÄÄÀï 2026-02-22 8/400 2026-02-22 22:37 by otani
[»ù½ðÉêÇë] »ù½ðÕýÎÄ30Ò³Ö¸µÄÊDZ¨¸æÕýÎÄ»¹ÊÇÕû¸öÉêÇëÊé +5 successhe 2026-02-16 6/300 2026-02-22 21:38 by ɽÎ÷Ðü¿ÕË¿ÕÐüÎ
[»ù½ðÉêÇë] ÃæÉÏ¿ÉÒÔ³¬¹ý30Ò³°É£¿ +4 °¢À­¹±aragon 2026-02-22 4/200 2026-02-22 21:22 by ɽÎ÷Ðü¿ÕË¿ÕÐüÎ
[½Ìʦ֮¼Ò] ΪʲôÖйú´óѧ½ÌÊÚÃÇË®ÁËÄÇô¶àËùνµÄ¶¥»á¶¥¿¯£¬µ«»¹ÊÇ×ö²»³öÓîÊ÷»úÆ÷ÈË£¿ +5 »¶ÀÖËÌÒ¶Ýè 2026-02-21 5/250 2026-02-22 21:15 by ɽÎ÷Ðü¿ÕË¿ÕÐüÎ
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 usprnugpzw 2026-02-21 6/300 2026-02-22 19:48 by w89i99eaeh
[¿¼ÑÐ] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 3dfhjxgsh7 2026-02-22 4/200 2026-02-22 16:52 by khieu8v8m0
[»ù½ðÉêÇë] ¡°ÈËÎÄÉç¿Æ¶øÂÛ£¬Ðí¶àѧÊõÑо¿»¹Ã»ÓдﵽÃñ¹úʱÆÚµÄˮƽ¡± +4 ËÕ¶«ÆÂ¶þÊÀ 2026-02-18 5/250 2026-02-22 16:07 by liangep1573
[»ù½ðÉêÇë] ʲôÊÇÈËÒ»Éú×îÖØÒªµÄ£¿ +4 ˲ϢÓîÖæ 2026-02-21 4/200 2026-02-22 11:44 by huagongfeihu
[»ù½ðÉêÇë] ½ñÄê´ºÍíÓм¸¸ö½ÚÄ¿ºÜ²»´í£¬µãÔÞ£¡ +11 ˲ϢÓîÖæ 2026-02-16 12/600 2026-02-21 21:14 by lq493392203
[»ù½ðÉêÇë] ÌåÖÆÄÚ³¤±²ËµÌåÖÆÄÚ¾ø´ó²¿·ÖÒ»±²×ÓÔڵײ㣬ÈçͬÄãÃÇÒ»Ñù´ó²¿·ÖÆÕͨ½ÌʦæÇÒÊÕÈëµÍ +9 ˲ϢÓîÖæ 2026-02-20 12/600 2026-02-21 10:39 by »¶ÀÖËÌÒ¶Ýè
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û