±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 4038  |  »Ø¸´: 15

lpsdu

½ð³æ (ÖøÃûдÊÖ)

[½»Á÷] Gaussian¼ÆËãµÄËæ»úÐÔ ÒÑÓÐ8È˲ÎÓë

ͬһ¸ö°æ±¾GaussianÈí¼þ£¬ÔÚÈý̨²»Í¬µÄ·þÎñÆ÷ÉϽøÐÐÓÅ»¯¼ÆË㣬ͬһ¸öÊäÈëÎļþ£¬Ç°27²½µÄÄÜÁ¿ÍêȫһÑù£¬´Ó28²½ºóÄÜÁ¿¾Í¿ªÊ¼²»Ò»ÑùÁË£¬ÄѵÀGaussian¼ÆËãÒ²ÓÐËæ»úÐÔ£¬Çë½Ì¸÷λ¸ßÊÖÊÇ·ñÒ²Óöµ½ÀàËÆµÄÎÊÌâ¡£
20         -2679.23298795         -2679.23298795         -2679.23298795
21         -2679.23319064         -2679.23319065         -2679.23319065
22         -2679.23339199         -2679.23339199         -2679.23339199
23         -2679.23355888         -2679.23355888         -2679.23355889
24         -2679.23367177         -2679.23367177         -2679.23367177
25         -2679.23374824         -2679.23374824         -2679.23374825
26         -2679.23381226         -2679.23381226         -2679.23381226
27         -2679.23384277         -2679.23384277         -2679.23384277
28         -2679.23388423         -2679.23388425         -2679.23388425
29         -2679.23390839         -2679.23390840         -2679.23390840
30         -2679.23399369         -2679.23399347         -2679.23399351
31         -2679.23397296         -2679.23417440         -2679.23413908
32         -2679.23400632         -2679.23419135         -2679.23414835
33         -2679.23413415         -2679.23422701         -2679.23419652
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

ȷʵÓеãÀëÆ×°¡
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
2Â¥2011-05-05 17:47:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hairan

ľ³æ (ÖøÃûдÊÖ)

î§Ë¯Ä¾³æ

¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990(½ð±Ò+1): ·Ç³£¸ÐлÄã¶ÔÂÛ̳µÄ¹±Ï×£¬½±ÀøÒ»Ï£¡ 2011-05-05 18:48:21
375642546(½ð±Ò+3): 2011-05-06 08:58:44
ÒýÓûØÌû:
Originally posted by lpsdu at 2011-05-05 17:41:29:
ͬһ¸ö°æ±¾GaussianÈí¼þ£¬ÔÚÈý̨²»Í¬µÄ·þÎñÆ÷ÉϽøÐÐÓÅ»¯¼ÆË㣬ͬһ¸öÊäÈëÎļþ£¬Ç°27²½µÄÄÜÁ¿ÍêȫһÑù£¬´Ó28²½ºóÄÜÁ¿¾Í¿ªÊ¼²»Ò»ÑùÁË£¬ÄѵÀGaussian¼ÆËãÒ²ÓÐËæ»úÐÔ£¬Çë½Ì¸÷λ¸ßÊÖÊÇ·ñÒ²Óöµ½ÀàËÆµÄÎÊÌâ¡£
20         -2679 ...

Èç¹ûÊÇGaussian09µÄ»°£¬¼ÓÉÏÒ»¸öint=(ultrafine,acc2e=11)ÊÔÊÔ¿´£¬
ĬÈϵĵç×Ó»ý·ÖÊÕÁ²±ê×¼Äܱ£³Ö27²½ÏàͬÒѾ­ºÜ²»ÈÝÒ×ÁË
¾ÝȨÍþ±¨Ö½µ÷²é£¬84%µÄÇàÉÙÄê·¸×ïÕßÓÐÍæµç×ÓÓÎÏ·µÄ¾­Àú£¬¹ÊÓ¦¸Ã½ûÖ¹¾­Óªµç×ÓÓÎÏ·¡£¾ÝÎÒÃÇËùÖª£¬100%µÄÇàÉÙÄê·¸×ïÕßÓд©Ð¬µÄ¾­Àú£¬¹ÊÖÆÐ¬³§Ó¦¸ÃÍ£Òµ¡£
3Â¥2011-05-05 18:09:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
Originally posted by hairan at 2011-05-05 18:09:50:
Èç¹ûÊÇGaussian09µÄ»°£¬¼ÓÉÏÒ»¸öint=(ultrafine,acc2e=11)ÊÔÊÔ¿´£¬
ĬÈϵĵç×Ó»ý·ÖÊÕÁ²±ê×¼Äܱ£³Ö27²½ÏàͬÒѾ­ºÜ²»ÈÝÒ×ÁË

ÀÏʦ£¬Äú¸ø´ó¼ÒÉÔÉÔÏêϸµã½âÊÍһϰɣ¬ËäÈ»ÄÚ´æ¶ÁÈ¡Óеã²îÒ죬µ«Õâ¸ö²îÒìËÆºõÓеã´óŶ¡£
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
4Â¥2011-05-05 18:13:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hairan

ľ³æ (ÖøÃûдÊÖ)

î§Ë¯Ä¾³æ

¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990(½ð±Ò+1): ·Ç³£¸ÐлÄã¶ÔÂÛ̳µÄ¹±Ï×£¬½±ÀøÒ»Ï£¡ 2011-05-05 18:49:10
375642546(½ð±Ò+3): ¸øÁ¦£¡ 2011-05-06 09:00:36
ÒýÓûØÌû:
Originally posted by lihb734 at 2011-05-05 18:13:48:
ÀÏʦ£¬Äú¸ø´ó¼ÒÉÔÉÔÏêϸµã½âÊÍһϰɣ¬ËäÈ»ÄÚ´æ¶ÁÈ¡Óеã²îÒ죬µ«Õâ¸ö²îÒìËÆºõÓеã´óŶ¡£

ÎҵĸоõÊÇÀàËÆºûµûЧӦ£¬¾ÍÊÇÔÚijһ²½¼ÆËã³öÏÖÁËÒ»¸ö¿´ËÆÎ¢²»×ãµÀµÄ²î±ð£¬µ«ÕâÖÖ²î±ð²»¶ÏÀÛ»ýÏÂÀ´×îºóµ¼ÖÂÁËÄÜÁ¿µÄ²»¾¡Ò»Ö¡£
²»¹ýÂ¥Ö÷Èç¹ûÄܼÌÐøÓÅ»¯Í꣬¿ÉÄÜ×îÖÕµÄÓÅ»¯½á¹¹ºÍ×ÜÄÜÁ¿Ò²²»»áÓÐÌ«´ó²î±ð¡£

ÎÒ¼ÓµÄÄǸö¹Ø¼ü´ÊÊÇÈüÆËã»ý·ÖʱµÄÎó²î¾¡Á¿Ð¡£¬¿´¿´Äܲ»ÄÜͨ¹ý¼õСһµãÕâ·½ÃæµÄÎó²îÀ´±£³ÖÄÜÁ¿µÄÏàͬ¡£

ÁíÍ⣬×ÜÄÜÁ¿µÄ²î±ð»¹²»µ½0.0001 a.u.£¬²»ËãºÜ´óµÄ²î±ð°É£¿

[ Last edited by hairan on 2011-5-5 at 18:26 ]
¾ÝȨÍþ±¨Ö½µ÷²é£¬84%µÄÇàÉÙÄê·¸×ïÕßÓÐÍæµç×ÓÓÎÏ·µÄ¾­Àú£¬¹ÊÓ¦¸Ã½ûÖ¹¾­Óªµç×ÓÓÎÏ·¡£¾ÝÎÒÃÇËùÖª£¬100%µÄÇàÉÙÄê·¸×ïÕßÓд©Ð¬µÄ¾­Àú£¬¹ÊÖÆÐ¬³§Ó¦¸ÃÍ£Òµ¡£
5Â¥2011-05-05 18:25:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

coolrainbow

ľ³æ (ÖøÃûдÊÖ)

δÀ´¹ú¼Ò¶³Á¹

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990(½ð±Ò+1): ·Ç³£¸ÐлÄã¶ÔÂÛ̳µÄ¹±Ï×£¬½±ÀøÒ»Ï£¡ 2011-05-05 19:45:33
¼¸ºÎÓÅ»¯µÄijЩ²½³¤ÊÇÔ¤²âµÄ£¬Òò´Ë¿ÉÄÜÓÉÓÚ¸÷ÖÖÔ­ÒòÔ¤²âÁ˲»Í¬µÄ¼¸ºÎ½á¹¹ËùÒÔÄÜÁ¿²»Í¬

ÁíÍ⣬¼¸ºÎÓÅ»¯µÄ΢·Ö¶ÔÎó²îÊǺÜÃô¸ÐµÄ£¬°´hairanÀÏʦµÄ˵·¨£¬¼ÓÇ¿¾«¶ÈÊÔÊÔ
¼¼Êõ²©¿Í£ºhttp://hi.baidu.com/coolrainbow/blog
6Â¥2011-05-05 19:44:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lpsdu

½ð³æ (ÖøÃûдÊÖ)

¡ï
gmy1990(½ð±Ò+1): ·Ç³£¸ÐлÄã¶ÔÂÛ̳µÄ¹±Ï×£¬½±ÀøÒ»Ï£¡ 2011-05-05 20:16:30
ллÒÔÉϸ÷λµÄ½²½â£¬ÊÂʵÉÏ£¬ÔÚһ̨·þÎñÆ÷ÉÏÄܹ»ÓÅ»¯³ö×îÖյĽṹ£¬ÐèÒª130²½£¬¾¡¹ÜÓÐÒ»¸öÐ鯵¡£µ«ÔÚÁíһ̨·þÎñÆ÷ÉÏ£¬ÓÅ»¯µ½41²½¾ÍÍ£Ö¹ÁË£¬½á¹û³öÏֺܶàµÄNaNµÈ´íÎóµÄÐÅÏ¢£¬×îºóÊÇProblem with the distance matrix.¾ÍÍ£Ö¹ÓÅ»¯ÁË¡£Õâ²ÅÒýÆðÎÒµÄ×¢Òâ¡£ÎÒÓõÄGaussian°æ±¾ÊÇG03 E.01£¬ÒÔǰûÓÐ×¢Òâ¹ýÕâÖÖÇé¿ö¡£Ö»ÊÇÏë²âÊÔһϼ¸Ì¨·þÎñÆ÷µÄÔËÐÐËÙ¶È£¬²Å·¢ÏÖÕâÖÖÇé¿ö£¬¸Ð¾õ²»Ó¦¸Ã³öÏÖ¡£
7Â¥2011-05-05 20:12:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sobereva

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ


¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
375642546(½ð±Ò+3): 2011-05-06 16:57:38
375642546(½ð±Ò+3): 2011-05-06 16:58:04
¿ÉÄܵÄÔ­Òò·Ç³£¶à¡£ÀýÈç¸ù¾ÝÄÚ´æ´óСµÄ²»Í¬×Ô¶¯Ê¹Óò»Í¬»ý·Ö´¢´æ·½Ê½£¨ÔÚдÈë/¶ÁȡʱÒýÈëÊýÖµ²îÒ죩£¬²¢ÐмÆËãʱÊý¾ÝÀÛ»ýÔËËã˳Ðò´æÔÚµÄÒ»¶¨Ëæ»úÐԵȵȡ£Êµ¼ÊÉÏǰ27²½Ò²²¢·ÇÏàͬ£¬Ö»ÊÇÔÚÓÐÏÞµÄÊýÖµÊä³ö¾«¶ÈÖÐûÏÔʾ³öÀ´°ÕÁË£¬Ëæ×ÅÀÛ»ýÔËËãµÄ½øÐвîÒì±»Ö𽥷Ŵ󵽿ɸÐÖªµÄµØ²½¡£

ÓÐÐËȤµÄ»°½¨ÒéÄã¿´¿´J Comput Aided Mol Des (2008) 22:39¨C51¡£ËäÈ»ÊÇÌÖÂÛÊýÖµÎó²î¶Ô·Ö×ÓÁ¦Ñ§ÓÅ»¯Ó°ÏìµÄ£¬µ«¶ÔÀí½âÕâ¸öÎÊÌâÒ²ÓÐÒæ¡£
8Â¥2011-05-05 23:20:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lpsdu

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by sobereva at 2011-05-05 23:20:31:
¿ÉÄܵÄÔ­Òò·Ç³£¶à¡£ÀýÈç¸ù¾ÝÄÚ´æ´óСµÄ²»Í¬×Ô¶¯Ê¹Óò»Í¬»ý·Ö´¢´æ·½Ê½£¨ÔÚдÈë/¶ÁȡʱÒýÈëÊýÖµ²îÒ죩£¬²¢ÐмÆËãʱÊý¾ÝÀÛ»ýÔËËã˳Ðò´æÔÚµÄÒ»¶¨Ëæ»úÐԵȵȡ£Êµ¼ÊÉÏǰ27²½Ò²²¢·ÇÏàͬ£¬Ö»ÊÇÔÚÓÐÏÞµÄÊýÖµÊä³ö¾«¶ÈÖÐûÏÔ ...

лл»Ø¸´£¡£¡£¡
9Â¥2011-05-06 12:21:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ghcacj

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

°¢³¬

ÓÅÐã°æÖ÷

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
375642546: ºÙºÙ µ«ÊÇÖÁÉÙ±ÈÄãµÄÃÉÌØ¿¨ÂåµÄÖØÏÖÐÔºÃµÃ¶à ¹þ¹þ¹þ¹þ 2011-05-06 16:58:04
¿ªÑÛ½çÁË£¬Ô­À´ÒÔΪQCËã³öÀ´µÄ½á¹ûÊÇÍêȫһÖµÄÄØ¡£
10Â¥2011-05-06 13:32:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ lpsdu µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 331Çóµ÷¼Á +8 ÓÚÕ÷yz 2026-04-05 8/400 2026-04-06 00:54 by fmesaito
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£ÖÝ´óѧ085600Çóµ÷¼Á +17 ³ÔµÄ²»ÉÙ 2026-04-05 20/1000 2026-04-06 00:32 by T¿É¿ÉÎ÷ÀïT
[¿¼ÑÐ] ²ÄÁϹ¤³Ì302·ÖÇóµ÷¼Á +9 zyxÉϰ¶£¡ 2026-04-04 9/450 2026-04-05 22:08 by ×íÎÌwl
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©273Çóµ÷¼Á +5 ÀóÌâÄÏǽ 2026-04-05 5/250 2026-04-05 22:04 by imissbao
[¿¼ÑÐ] ¿¼ÑÐÉúÎïѧ¿¼AÇø211£¬³õÊÔ322£¬¿ÆÄ¿Éú»¯ºÍÉúÎï×ۺϣ¬Çóµ÷¼Á +6 ¡£¡£¡£54 2026-04-03 6/300 2026-04-05 14:54 by JOKER0401
[¿¼ÑÐ] µ÷¼ÁÇóÖú +10 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-02 13/650 2026-04-05 09:41 by sam3303
[¿¼ÑÐ] ¿É¿çרҵµ÷¼Á +3 ÖÜµÄµÃµØ 2026-04-04 6/300 2026-04-04 22:21 by barlinike
[¿¼ÑÐ] ²ÄÁÏ295 +13 СӢ11 2026-04-03 14/700 2026-04-04 09:02 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] 301Çóµ÷¼Á +14 A_JiXing 2026-04-01 14/700 2026-04-03 18:31 by lsÁõ˧
[¿¼ÑÐ] Çóµ÷¼Á +8 akdhjs 2026-04-03 8/400 2026-04-03 18:17 by ´÷άING
[¿¼ÑÐ] 334Çóµ÷¼Á +9 Trying] 2026-03-31 9/450 2026-04-03 15:18 by ×ÁçíØ¼
[¿¼ÑÐ] 286Çóµ÷¼Á +7 Faune 2026-03-30 7/350 2026-04-03 10:14 by linyelide
[¿¼ÑÐ] 273Çóµ÷¼Á +20 ÀîÜÆÐÂ1 2026-03-31 20/1000 2026-04-03 09:58 by linyelide
[¿¼ÑÐ] һ־Ըɽ¶«´óѧ»¯Ñ§Ó뻯¹¤Ñ§Ôº²ÄÁÏÓ뻯¹¤×¨Ë¶£¬360·ÖÇóµ÷¼Á +4 ²»Ô¸Í¸Â¶ÐÕÃûµÄË 2026-04-02 4/200 2026-04-03 09:29 by ÒÅÍüÏûʧµÄž™
[¿¼ÑÐ] 0710ÉúÎïѧÇóµ÷¼Á +9 manman511 2026-04-01 9/450 2026-04-02 10:00 by zxl830724
[¿¼ÑÐ] ÍÁľ304Çóµ÷¼Á +6 ÍÃͻͻͻ£¬ 2026-03-31 7/350 2026-04-02 09:06 by coolminer
[¿¼ÑÐ] 285Çóµ÷¼Á +11 AZMK 2026-04-01 11/550 2026-04-01 22:40 by peike
[¿¼ÑÐ] 0817»¯¹¤Ñ§Ë¶µ÷¼Á +11 ŬÁ¦Éϰ¶ÖУ¡ 2026-03-31 11/550 2026-04-01 20:30 by Àµ´ºÑÞ
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +10 Eujd1 2026-03-31 11/550 2026-04-01 11:23 by ivanqyq
[¿¼ÑÐ] 335Çóµ÷¼Á +3 321* 2026-03-31 4/200 2026-04-01 00:00 by 321*
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û