Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 1027  |  »Ø¸´: 7
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

effi903

Í­³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿DMol

The model contains multiple hessians, which DMol3 cannot currently handle.
Would you like to delete the hessians and continue the calculation?
ÎÒÓÃDMol×ö½á¹¹ÓÅ»¯µÄʱºò³öÏÖÉÏÃæµÄÇé¿ö£¬ÊÇÔõô»ØÊ°¡£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

acridine

ľ³æ (ÕýʽдÊÖ)

¡ï
lei0736(½ð±Ò+1,VIP+0):лл
ʵÔÚ²»Ðеϰ¾Í°Ñ.xsdÎļþexportΪ.pdb¸ñʽµÄ£¬Õâ¸ö¸ñʽֻ°üº¬×ø±êÐÅÏ¢£¬hessian¾ØÕóµÄÐÅÏ¢¾Í±»ÅųýÁË¡£È»ºóÔÚÓÃms´ò¿ªÓ¦¸Ã¾ÍÄܼÆËãÁË
6Â¥2008-09-17 14:59:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

awpsr

½ð³æ (ÕýʽдÊÖ)

¿ì¿ìÀÖÀÖСÇà³æ

¡ï
lei0736(½ð±Ò+1,VIP+0):лл
ºÚÉ­¾àÕóµÄÎÊÌ⣬²»¹ýÒ»°ã²»»áÓÐÓ°ÏìµÄ£¬ÎÒÔÙ¿´¿´£¬ºÃ¾Ã²»ÓÃÁË
ÊÀÉϱ¾Ã»ÓÐÈË£¬ ·×ß¶àÁ˱ã³ÉÁËÈË
2Â¥2008-09-17 10:58:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zjuer

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï
lei0736(½ð±Ò+1,VIP+0):лл
µ±´ÓÒ»¸öÒѾ­¼ÆËãºÃµÄÎĵµÀï¿¿Ä£ÐÍʱ¾Í»á°Ñ¶ÔÓ¦µÄһЩ¼ÆËã½á¹û¿½¹ýÈ¥£¬Èç¹ûÄ㿽ÁËÁ½¸öÄ£Ð;ͻáÓÐÁ½¸öÄã˵µÄÄǸö¾ØÕóÊý¾Ý£¬²»¹ý²»ÓÃËü¾ÍÊÇ£¬³ÌÐò»áÖØÐÂËã¡£±ðÀíËû¾ÍÊÇÁË¡£ÎÒÒ²³£Åöµ½¡£
3Â¥2008-09-17 11:20:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

effi903

Í­³æ (СÓÐÃûÆø)

¿ÉÊDz»ÀíËü²»Ðа¡£¡µãÁËOKÖ®ºó»¹ÊDz»ÄܼÆËã
4Â¥2008-09-17 11:29:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ͨÐŹ¤³ÌÇóµ÷¼Á£¡£¡£¡ +4 zlb770521 2026-04-14 4/200 2026-04-14 18:19 by lbsjt
[¿¼ÑÐ] µ÷¼Á +12 ÔÂ@163.com 2026-04-11 12/600 2026-04-14 15:37 by zs92450
[¿¼ÑÐ] Çóµ÷¼Á +12 ºÎÆøÕý 2026-04-13 13/650 2026-04-14 14:47 by zs92450
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤349·ÖÇóµ÷¼Á +16 Àîľ×Ó°¡¹þ¹þ 2026-04-12 17/850 2026-04-14 09:11 by fenglj492
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó 085600 277 12²Ä¿Æ»ùÇóµ÷¼Á 5+5 chenny174 2026-04-10 37/1850 2026-04-14 07:39 by Abskk
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ331·Ö²ÄÁÏÇóµ÷¼Á +10 ÌìÏÂww 2026-04-09 11/550 2026-04-13 23:25 by pies112
[¿¼ÑÐ] 22ר˶Çóµ÷¼Á +8 haoyunÉϰ¶ 2026-04-11 10/500 2026-04-13 22:15 by zhq0425
[˶²©¼ÒÔ°] ÐÂÒ»´úµç×ÓÐÅÏ¢294Çóµ÷¼Á ²»ÌôѧУ +7 Ytyt11 2026-04-09 8/400 2026-04-12 16:57 by ajpv·çÀ×
[¿¼ÑÐ] 296Çóµ÷¼Á +14 Íô£¡£¿£¡ 2026-04-10 16/800 2026-04-12 10:48 by zhouyuwinner
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ289 085602 +33 yangæÃ 2026-04-10 34/1700 2026-04-12 08:11 by Art1977
[¿¼ÑÐ] 070300»¯Ñ§279Çóµ÷¼Á +19 ¹þ¹þ¹þ^_^ 2026-04-08 20/1000 2026-04-11 20:43 by stoner78
[¿¼ÑÐ] Çóµ÷¼Á +6 archer.. 2026-04-09 8/400 2026-04-11 10:55 by zhq0425
[¿¼ÑÐ] 283Çóµ÷¼Á£¬¹¤¿Æ£¡ +12 ËÕ´òË®7777 2026-04-08 12/600 2026-04-11 10:28 by ÄæË®³Ë·ç
[¿¼ÑÐ] 282£¬Çóµ÷¼Á +12 jggshjkkm 2026-04-09 14/700 2026-04-11 09:39 by Öí»á·É
[¿¼ÑÐ] Çóµ÷¼Á +5 ²»»á·ÉµÄÓã@ 2026-04-10 5/250 2026-04-10 19:07 by chemisry
[¿¼ÑÐ] Çൺ¿Æ¼¼´óѧ²ÄÁÏѧԺ£¬»·¾³Ñ§Ôºµ÷¼Á²¹Â¼4ÔÂ10ÈÕÒÔǰ¶¼¿ÉÒÔ +3 1Çà¿Æ´ó¡£ 2026-04-09 5/250 2026-04-10 09:58 by ôæôæÒ»ÊéÉú
[¿¼ÑÐ] ³õÊÔ·Ö332£¬Ò»Ö¾Ô¸±¨¿¼Î÷±±¹¤Òµ´óѧ£¬ +11 ¹ÊÈË?? 2026-04-09 11/550 2026-04-09 21:54 by JineShine
[¿¼ÑÐ] ¿¼Ñе÷¼Á-²ÄÁÏÀà-284 +28 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-08 28/1400 2026-04-09 20:08 by µ¹Êý321?
[¿¼ÑÐ] 086004 Çóµ÷¼Á 309 +7 Yin DY 2026-04-08 7/350 2026-04-09 13:59 by Delta2012
[¿¼ÑÐ] 0860004 Çóµ÷¼Á 309·Ö +6 Yin DY 2026-04-09 6/300 2026-04-09 10:19 by °¡Àî999
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û