24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 2505  |  »Ø¸´: 3

socool_82

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] Dmol3ÖÐESPµçºÉÔõÑù¼ÆËãÖÜÆÚÐÔÌåϵ ÒÑÓÐ2È˲ÎÓë

Ç×ÃÇ£º
       ÔÚ²¼¾Ó¼ÆËãÖУ¬·¢ÏÖDmol3ÖеÄESPµçºÉÖ»ÔÚÄ£ÐÍΪ·ÇÖÜÆÚÐÔÌåϵʱ¿ÉÑ¡£¬¶øÖÜÆÚÐÔÌåϵESPµçºÉÊÇ»ÒÉ«µÄ£¬²»ÈÃÑ¡£¬Èç¹ûÏë¼ÆËãÖÜÆÚÐÔÌåϵµÄESPµçºÉ£¬¸ÃÔõÑù´¦ÀíÄØ£¿
       ÁíÍ⣬Êä³öÎļþÖУº
       ESP-fitted charges:
       n Elem    chg   vdW(in)  vdW(ex)
       vdW(in)ºÍvdW(ex)·Ö±ð´ú±íÊ²Ã´ÄØ£¿
      ÇëºÃÅóÓÑÖ¸µã£¡²»Ê¤¸Ð¼¤~
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÄãÃ÷°×£¬È˵ÄÒ»Éú£¬¼È²»ÊÇÈËÃÇÏëÏóµÄÄÇôºÃ£¬Ò²²»ÊÇÄÇô»µ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

proton8

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
liliangfang: ½ð±Ò+1, лл½»Á÷ 2016-03-11 20:16:52
ÖÜÆÚÌåϵECPÊÇ¿ÉÒÔ¼ÆËãµÄ£¬ÄãÊÔÊÔ make p1
2Â¥2016-03-11 17:34:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

socool_82

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by proton8 at 2016-03-11 17:34:39
ÖÜÆÚÌåϵECPÊÇ¿ÉÒÔ¼ÆËãµÄ£¬ÄãÊÔÊÔ make p1

make P1ÊÇ»ÒÉ«µÄ£¬²»ÈÃÑ¡°¡
ÄãÃ÷°×£¬È˵ÄÒ»Éú£¬¼È²»ÊÇÈËÃÇÏëÏóµÄÄÇôºÃ£¬Ò²²»ÊÇÄÇô»µ
3Â¥2017-05-31 10:51:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lisa25496

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

½«½á¹¹¸ÄΪ·ÇÖÜÆÚÐԽṹ build-symmetry-nonperiodiic superstructure È»ºó½øÐÐESPµçºÉ¼ÆËã
²»Íü³õÐÄ£¬·½µÃʼÖÕ
4Â¥2019-05-21 09:36:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ socool_82 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ¹úºÏÏÖÔڲ鲻µ½ÁËÂ𣿠+4 chengyan1220 2026-08-24 6/300 2026-08-26 08:23 by ľˮ˼¶¹
[»ù½ðÉêÇë] 2026Äê8ÔÂ25ÈÕ¹ú×ÔÈ»·Å°ñǰͻȻÊÕµ½ÁÐÈëÆÀÉóר¼ÒÓʼþ£¬ÓйØÏµÂ𣿠+23 ľˮ˼¶¹ 2026-08-25 26/1300 2026-08-26 08:17 by mike1816
[»ù½ðÉêÇë] Å£À´£¡Ã×À´£¡ÃæÀ´£¡ +3 beefly 2026-08-26 3/150 2026-08-26 08:16 by ÄϺ£Ð¡¸ç
[¹«Åɳö¹ú] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8.O.551.O.5.4,¿ÆÄ¿È«,¿ÉÙ¤¼± +3 PbwVEMK5haaE 2026-08-25 6/300 2026-08-26 06:57 by cNXvBfCpiZOM
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8O.55.1.O.5.4,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 7K1CJE38xLG4 2026-08-25 4/200 2026-08-26 02:04 by cNXvBfCpiZOM
[»ù½ðÉêÇë] ½ñÌìÎñί»á¿ªÍêÁË£¬Ã÷Ìì³ö½á¹ûÂð +18 angus9576 2026-08-25 22/1100 2026-08-26 00:41 by merchancy
[»ù½ðÉêÇë] ÔÚ¼á±ù»¹¸Ç×ű±º£µÄʱºò£¬ÎÒ¿´µ½ÁËÅ­·ÅµÄ÷»¨¡£ (½ð±Ò+10) +6 ziyangfang 2026-08-25 9/450 2026-08-25 20:26 by huagongfeihu
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] ijЩ»ú¹¹£¬ÒÔЧÂʵÍΪÈÙ£¬ÒÔЧÂʵÍ×÷Ϊ´æÔڸР+9 yuleib84 2026-08-25 10/500 2026-08-25 17:14 by alexon
[½Ìʦ֮¼Ò] µ¼Ê¦Í²ۣºÎÒÔõô̯ÉÏÁËÕâô¸ö¼«Æ·Ñо¿Éú£¡ +3 ËÕ¶«ÆÂ¶þÊÀ 2026-08-23 3/150 2026-08-25 10:35 by shisan1313
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +5 process2012 2026-08-23 7/350 2026-08-25 09:42 by huixian257
[»ù½ðÉêÇë] ÎÒÃæÉÏÍêµ°ÁË +13 ÇÒÌý»¢Ð¥ 2026-08-20 14/700 2026-08-25 09:10 by mrkang
[»ù½ðÉêÇë] Ö»ÓÐÿÄêÕâÖÖʱºòÀ´¹ä¹äСľ³æ +25 yaoyewhu2008 2026-08-20 27/1350 2026-08-25 08:01 by Equinoxhua
[»ù½ðÉêÇë] ÈÃÎÒÖÐÒ»¸öÃæÉϰɣ¡ +13 ´óƼ1987 2026-08-20 16/800 2026-08-24 10:23 by ̫ɵÁË
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
[»ù½ðÉêÇë] ½ñÌì·Å°ñÂ𣿠+15 ²¼²¼ºÍÒ»¶þ 2026-08-19 16/800 2026-08-23 09:55 by ÕÅ´ºÉú
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[»ù½ðÉêÇë] ½ñÌì·Å°ñûϷÁ衃 +9 yuleib84 2026-08-19 11/550 2026-08-21 10:06 by gltch
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û