±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1050  |  »Ø¸´: 9
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

zhangdi6802

Òø³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿ÓÅ»¯½á¹¹¼ÆËãʱ¼äÌ«³¤Ôõô°ì£¿

Çë½Ì¸ßÊÖ£ºÎÒµÄÕâ¸öÎïÖÊ·Ö×ÓÁ¿ÔÚ200¶à£¬ÔÚGviewÖл­³öͼÐκó£¬Ö±½Ó½øÐÐÓÅ»¯¼ÆË㣬DFT/RB3LYP 6-31G+,½øÐеģ¬ËãÁËÊ®¼¸¸öСʱÁË£¬Ã»Óгö½á¹û£¬µ«Ò²Ã»Óнá¹ûÓÐËÀ»ú£¬ÒÀÈ»ÏÔʾprocessing , ÇëÎÊÕâÕý³£Âð£¬ÎҵĻúÆ÷ÊÇcpu±¼ËÄ 3.0GÖ÷Ƶ ÄÚ´æ2.0G  £¬ÓÐûÓиü¿ìµÄ·½·¨ÄØ£¿ лл£¬Ê®·Ö׿±£¡£¡

[ Last edited by lei0736 on 2008-9-11 at 11:31 ]
»Ø¸´´ËÂ¥
ÁÁ½£¾«Éñ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hora0212

Í­³æ (³õÈëÎÄ̳)

¡ï ¡ï
lei0736(½ð±Ò+2,VIP+0):лл
°´ÕÕÎҵľ­Ñé,ÄãµÄ»úÆ÷Ïë°ÑÕâ¸ö·Ö×ÓÁ¿±¼ÏÂÀ´,ÎÒ¹À¼ÆÒ»¸öÔ¶¼²»¹»
ÎÒÕâ±ßÓиö4ºËµÄС·þÎñÆ÷ÔÚËã,³¬¹ý80¶à¸ö¾Í²»ºÃÓÅ»¯ÁË
ʱ¼ä¶¼ºÃ¼¸Ìì
½¨ÒéÄã³·Á˰É
2Â¥2008-09-10 15:58:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sandycug

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï
lei0736(½ð±Ò+2,VIP+0):лл
½«¶Ô³ÆÐÔµ÷Õûһϣ¬Í¨³£ÒòΪ¶Ô³ÆÐÔÌ«²îµ¼Ö¼ÆËãºÜÄÑÊÕÁ²
»òÕßÏÈÓ÷Ö×Ó¶¯Á¦Ñ§·½·¨ÓÅ»¯Ò»ÏÂ

»òÕß»»GGAÓÅ»¯Ò»ÏÂ

[ Last edited by sandycug on 2008-9-10 at 17:50 ]
3Â¥2008-09-10 17:49:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

alick1102

Í­³æ (СÓÐÃûÆø)

¡ï
jghe(½ð±Ò+1,VIP+0):лл²ÎÓëÌÖÂÛ£¡
ÒýÓûØÌû:
Originally posted by sandycug at 2008-9-10 17:49:
½«¶Ô³ÆÐÔµ÷Õûһϣ¬Í¨³£ÒòΪ¶Ô³ÆÐÔÌ«²îµ¼Ö¼ÆËãºÜÄÑÊÕÁ²
»òÕßÏÈÓ÷Ö×Ó¶¯Á¦Ñ§·½·¨ÓÅ»¯Ò»ÏÂ

»òÕß»»GGAÓÅ»¯Ò»ÏÂ

[ Last edited by sandycug on 2008-9-10 at 17:50 ]

GGAÓëÊÕÁ²¿ìÂý¹ØÏµ²»´ó£¬¹Ø¼üÊÇÄãµÄ³õʼ¹¹ÐÍ¡£
²»ÊÇ·Ö×Ó¶¯Á¦Ñ§£¨molecular dynamics£©ÓÅ»¯£¬¶øÊÇ·Ö×ÓÁ¦Ñ§(Molecular mechanics)¡£ÕâÁ½Õß²î±ðÂù´óµÄ£º£©
µ½Á˲©Ê¿µÄʱºò²ÅÖªµÀ£¬¿ÆÑ§Ò²²»¹ýÊÇΪÁ˳Է¹µÄ¡£
4Â¥2008-09-10 18:33:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hairan

ľ³æ (ÖøÃûдÊÖ)

î§Ë¯Ä¾³æ

ÒýÓûØÌû:
Originally posted by hora0212 at 2008-9-10 15:58:
°´ÕÕÎҵľ­Ñé,ÄãµÄ»úÆ÷Ïë°ÑÕâ¸ö·Ö×ÓÁ¿±¼ÏÂÀ´,ÎÒ¹À¼ÆÒ»¸öÔ¶¼²»¹»
ÎÒÕâ±ßÓиö4ºËµÄС·þÎñÆ÷ÔÚËã,³¬¹ý80¶à¸ö¾Í²»ºÃÓÅ»¯ÁË
ʱ¼ä¶¼ºÃ¼¸Ìì
½¨ÒéÄã³·Á˰É

Â¥Ö÷˵·Ö×ÓÁ¿ÊÇ200¶à£¬ÄÇôԭ×ÓÊýÒ²¾Í¼¸Ê®¸ö£¬»¹ÊÇÄÜË㶯µÄ£¬Ö»²»¹ýÔÚwindowsϼÆËãµÄÈ·ÊÇÂýÁ˵㣬
¾ÝȨÍþ±¨Ö½µ÷²é£¬84%µÄÇàÉÙÄê·¸×ïÕßÓÐÍæµç×ÓÓÎÏ·µÄ¾­Àú£¬¹ÊÓ¦¸Ã½ûÖ¹¾­Óªµç×ÓÓÎÏ·¡£¾ÝÎÒÃÇËùÖª£¬100%µÄÇàÉÙÄê·¸×ïÕßÓд©Ð¬µÄ¾­Àú£¬¹ÊÖÆÐ¬³§Ó¦¸ÃÍ£Òµ¡£
5Â¥2008-09-11 20:21:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

joy412

Òø³æ (СÓÐÃûÆø)

¡ï
zzgyb(½ð±Ò+1,VIP+0):ллÄãµÄ²ÎÓ룬»¶Ó­ÔٴιâÁÙ¼ÆËãÄ£Äâ°æ£¡
¿ÉÒÔËãµÄ£¬Ö÷ÒªÊÇÄãµÄ»ù×é´óÀ²µã
ÄãÓÃ6-31GÊÔÊÔÓ¦¸Ã»á¿ìºÜ¶àµÄ
ÎÒÓÃÄãÕâ¸ö»ù×éËãÁËÒ»¸ö80¸öÔ­×ӵĽṹ3Ì춼û³öÀ´
6Â¥2008-09-12 08:23:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhangdi6802

Òø³æ (СÓÐÃûÆø)

¡¾ÇóÖú¡¿ÏÈÓÃPM3ÓÅ»¯£¬ºóÓÃHF£¬×îºóÓÃDFTÓÅ»¯ÊÇ·ñ¿ÉÐУ¿

Çë½Ì¸ßÊÖ£ºÎÊÌâÈçÌ⣬лл£¬×òÌìÕâôÊÔÁËһϣ¬ÔÚ×îºóDFTÓÅ»¯Ê±µ¯³öÒ»¸öÄÚ´æÒýÓôíÎóµÄ¶Ô»°¿ò£¬È»ºóʲô¶¼Ã»ÁË£¬Ê²Ã´Ô­ÒòÄØ£¿ ¸Ðл¸÷λµÄ°ïÖú£¡£¡
ÁÁ½£¾«Éñ
7Â¥2008-09-12 09:27:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

abbott

½ð³æ (ÖøÃûдÊÖ)

²»ÒªÓÃQQÎÊÎÒ¶«Î÷

ÍÆ¼öÄãʹÓÃLINUXϵͳ°æ±¾µÄ¡£

ÔÚLINUXϵͳϵÄÄÚ´æ´íÎ󣬻¹¿ÉÒÔÓд¦ÀíµÄ·½·¨£¬Î¢ÈíÏ£¬¾ÍÓеãÂé·³ÁË¡£
Chemistry[]==[]Chem[]is[]try!!!
8Â¥2008-09-12 18:25:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

spkeey

½ð³æ (ÕýʽдÊÖ)

µ½µ×¶àÉÙ¸öÔ­×Ó£¿

ÎÒ 76 ¸ö ÆäÖÐÁ½¸ö½ðÊô  b3lyp/6-31+G**  18 Ì죬  ±¼ÌÚ2.8G 1000MÄÚ´æ¡£
SPKEEY
9Â¥2008-09-12 21:31:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ zhangdi6802 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 324Çóµ÷¼Á +6 ÏëÉÏѧÇóµ÷ 2026-04-02 6/300 2026-04-02 13:48 by SZW_UJN
[¿¼ÑÐ] 085900ÍÁľˮÀû336·ÖÇóµ÷¼Á +4 Zhangjiangj 2026-03-31 6/300 2026-04-02 11:40 by 1753564080
[¿¼ÑÐ] 271Çóµ÷¼Á +15 ÀÕ²¼ÀÊ@ 2026-03-31 20/1000 2026-04-02 11:24 by Sammy2
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì×Ü·Ö358 +8 cs0106 2026-04-01 9/450 2026-04-02 10:36 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 377Çóµ÷¼Á +3 RASKIN 2026-04-02 3/150 2026-04-02 09:45 by zzchen2000
[¿¼ÑÐ] 266Çóµ÷¼Á +10 ÑôÑôÍÛÈû 2026-04-01 10/500 2026-04-02 09:07 by vgtyfty
[¿¼ÑÐ] 08¹¤¿Æ275·ÖÇóµ÷¼Á +13 AaAa7420 2026-03-31 13/650 2026-04-02 06:19 by 286640313
[¿¼ÑÐ] 085602»¯Ñ§¹¤³Ì268·Ö¶×µ÷¼Á +8 ÔÂÕÕ»¨ÁÖ¡£ 2026-04-01 8/400 2026-04-01 22:08 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 275Çóµ÷¼Á +12 waltzh 2026-04-01 12/600 2026-04-01 21:44 by chyhaha
[¿¼ÑÐ] 0710ÉúÎïѧ¿¼Ñе÷¼Á +3 Àî¶àÃ×lee. 2026-03-27 4/200 2026-04-01 16:21 by zzchen2000
[¿¼ÑÐ] 309Çóµ÷¼Á +19 Ë­²»ÊÇÉÙÄê 2026-03-29 19/950 2026-04-01 15:47 by jp9609
[¿¼ÑÐ] 318Ò»Ö¾Ô¸¼ªÁÖ´óѧÉúÎïÓëÒ½Ò© Çóµ÷¼Á +6 óÆÐÐÖÂÔ¶. 2026-03-28 6/300 2026-04-01 09:28 by oooqiao
[¿¼ÑÐ] 0856µ÷¼Á +7 ÇúÌýóÞ 2026-03-30 7/350 2026-04-01 08:51 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á£ºÒ»Ö¾Ô¸£ºÄϾ©´óѧ רҵ£º0705 ×Ü·Ö320 £¬±¾¿Æ985£¬ËÄÁù¼¶Òѹý +3 lfy760306 2026-03-31 3/150 2026-04-01 01:57 by Creta
[¿¼ÑÐ] Çóµ÷¼Á£º085600²ÄÁÏÓ뻯¹¤£¬¿¼²Ä¿Æ»ù£¬×Ü·Ö319 +17 678lucky 2026-03-31 21/1050 2026-04-01 01:40 by 1018329917
[¿¼ÑÐ] 289Çóµ÷¼Á +7 BrightLL 2026-03-29 7/350 2026-03-31 22:05 by 544594351
[¿¼ÑÐ] ÇóÊÕÁô +8 1943443204 2026-03-28 8/400 2026-03-31 15:00 by -ÃÔÁË·°¡Â·
[¿¼ÑÐ] ±¾¿Æ211°²È«¹¤³Ì£¬³õÊÔ290·Ö£¬Çóµ÷¼Á +3 2719846834 2026-03-28 3/150 2026-03-31 13:52 by ÈÈÇéɳĮ
[¿¼ÑÐ] 279Çóµ÷¼Á +4 µûÎèÇáÈÆ 2026-03-29 4/200 2026-03-29 09:45 by laoshidan
[¿¼ÑÐ] 394Çóµ÷¼Á +3 ºÃʶàÄ¥¾²ºò¼ÑÒ 2026-03-26 5/250 2026-03-28 14:24 by ÌÆãå¶ù
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û