±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3270  |  »Ø¸´: 9
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

Ãôsunflower

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] Amorphous Cell½¨Á¢Ä£ÐͽáÊø£¬µ«×´Ì¬ÏÔʾError ÒÑÓÐ2È˲ÎÓë

¼±Ðè´óÏÀÃǵİïÖú£¡×î½üÔÚÓÃAmorphpus Cell-calculation½¨Á¢Ä£ÐÍ£¬ÏÔʾAmorphous Cell calculation completed¡£µ«ÊÇstatus£ºError¡£
Error description£ºAmorphous Cell failed in the NPT dynamics stage¡£
-Dynamics calculation-Deviation in the enrgy (83012.9kcal/mol) between successive steps was greater than the specified maximum£¨50000kcal/mol£©¡£
ÎÒÏëÎʵÄÊÇ£º
Ò»£¬ÎÒÔÚÉèÖòÎÊýµÄʱºò²¢Ã»ÓÐÉ趨 maximum£¨50000kcal/mol£©Õâ¸öÊýÖµ°¡£¬²»ÖªµÀÓ¦¸ÃÔõô×ö²ÅÄÜʹÔËËãÕýÈ·ÄÇ£¿

¶þ£¬ÔÚAmorphous cell optionsÖÐÓÐÒ»ÏîÊÇoptimize geometry£¬Õâ¸öÔÚ½¨Ä£Ð͵ÄʱºòÊÇ·ñÐèҪѡÔñÄÇ£¿
      ¼ÙÈçÓÐÕâÑùÁ½¸ö·½°¸£º1.ÔÚ½¨Á¢Ä£ÐÍÊÇÑ¡ÉÏoptimize geometry£»2.²»Ñ¡optimize geometry£¬µ«ÔÚ½¨Á¢Ä£ÐÍÖ®ºó½øÐÐforcite-geometry optimization£¬¹¹ÐÍÓÅ»¯Ê±£¬Á½·½°¸²ÎÊýÉèÖÃÏàͬ£¬²»ÖªµÀ×ö³öÀ´ÊÇ·ñ    ÓÐÇø±ðÄÇ£¿

Èý£¬¼ÙÈçÉÏÃæÁ½·½°¸Ã»ÓÐÇø±ð£¬ÊDz»ÊǾÍÊÇ˵ÔÚ½¨Á¢Ä£ÐÍʱÈôÊÇÑ¡ÔñAmorphous cell options---optimize geometry£¬¾Í²»ÓÃÔÙʹÓÃforcite»òdiscoverÄ£¿é½øÐй¹ÐÍÓÅ»¯»òÄÜÁ¿×îС»¯ÁË£¿

»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

·Ö×ÓÄ£Äâ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

gx730

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by Ãôsunflower at 2013-12-19 11:15:51
·Ç³£¸ÐлÄãµÄ°ïÖú£¡
¹ØÓÚµÚÒ»¸öÎÊÌ⣺maximum£¨50000kcal/mol£©°´ÕÕÄãµÄ·½·¨£¬ÎÒÒѾ­ÕÒµ½ÁË£¡
¹ØÓÚµÚÈý¸öÎÊÌ⣺Amorphous Cell ConstructionÖÐÓÐGeometry optimize configurations following construction¼°refi ...

ÎÒ½¨Ä£µÄʱºòÓõÄÊÇAmorphous Cell Construction£¬Ã»ÓÐÆäËûµÄÑ¡Ïî¡£
¹À¼Æ°æ±¾²»Ì«Ò»Ñù¡£
²»Ñ¡¾ÍÊǵģ¬Ñ¡ÁËʱ¼ä±È½ÏÂý£¬Ó°Ïì²»´ó
7Â¥2013-12-19 16:00:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð

gx730

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
Ãôsunflower: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú 2013-12-19 09:02:42
ÔÂÖ»À¶: ½ð±Ò+2, ¸Ðлָµ¼£¡ 2013-12-19 12:41:39
ÎÒ½¨Á¢Ä£Ð͵ÄʱºòÓõÄÊÇAmorphpus Cell-construction£¬È»ºóʹÓÃforcite»òdiscoverÄ£¿é½øÐй¹ÐÍÓÅ»¯»òÄÜÁ¿×îС»¯¡£
1 maximum£¨50000kcal/mol£©ÊÇĬÈ쵀 £¬¿ÉÒÔͨ¹ý´ò¿ª¶ÔÓ¦µÄ¶Ô»°¿òÐÞ¸Ä
2 Á½·½°¸²ÎÊýÉèÖÃÏàͬ£¬½á¹û²»»áÓÐÌ«´óÇø±ð¡£Ö»Êǹ¹½¨Ä£Ð͵ÄʱºòʹÓü¸ºÎÓÅ»¯±È½ÏºÄʱ£¬¶øÇÒÄ㶼ûÓÐÔËÐгɹ¦£¬ËùÒÔ»¹ÊÇÊÔÊÔÏȹ¹½¨ÔÙÓÃforcite»òdiscoverÄ£¿éÓÅ»¯
3 ÊǵÄ

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

2Â¥2013-12-18 14:43:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ãôsunflower

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by gx730 at 2013-12-18 14:43:29
ÎÒ½¨Á¢Ä£Ð͵ÄʱºòÓõÄÊÇAmorphpus Cell-construction£¬È»ºóʹÓÃforcite»òdiscoverÄ£¿é½øÐй¹ÐÍÓÅ»¯»òÄÜÁ¿×îС»¯¡£
1 maximum£¨50000kcal/mol£©ÊÇĬÈ쵀 £¬¿ÉÒÔͨ¹ý´ò¿ª¶ÔÓ¦µÄ¶Ô»°¿òÐÞ¸Ä
2 Á½·½°¸²ÎÊýÉèÖÃÏàͬ£¬½á ...

ллÄãµÄ»Ø¸´£¬ÎÒ»¹Óм¸¸öÎÊÌ⣺
Ò»£¬ÎÒûÓÐÕÒµ½ÐÞ¸Ämaximum£¨50000kcal/mol£©µÄµØ·½£¬Äܲ»ÄÜÖ¸µãÒ»ÏÂÄÅ£¿
¶þ£¬DiscoverÄ£¿éÖÐÖ»ÓÐminimization£¬ÕâÓ¦¸Ã¾ÍÊÇÄÜÁ¿×îС»¯°É£¿¶øForciteÄ£¿éÀïÖ»ÓÐgeometry optimization¡£minimizationÓëgeometry optimization¹¹ÐÍÓÅ»¯¶þÕßÊÇÏàͬµÄÂð£¿
Èý£¬ÄãÔÚ½¨Á¢Ä£Ð͵ÄʱºòÊDz»ÊÇûÓÐÔÚAmorphous CellÖÐÑ¡Ôñoptimize geometryÄÇ£¿
3Â¥2013-12-19 09:09:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ЦЦ³î

½ð³æ (СÓÐÃûÆø)

δ֪

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÔÂÖ»À¶: ½ð±Ò+1, ¹ÄÀø½»Á÷£¡ 2013-12-19 12:41:47
Ãôsunflower(ÔÂÖ»À¶´ú·¢): ½ð±Ò+2, ¹ÄÀø½»Á÷£¡ 2014-05-31 21:16:50
ÎÒÒ²Óö¼û¹ýÀàËÆµÄÇé¿ö£¬²ÎÊýÉèÖÃÒ»°ã²»»áµ¼ÖÂÕâ¸ö´íÎó£¬ÎÒÈÏΪÊÇÈí¼þ°²×°µÄÎÊÌ⣬µÁ°æÈí¼þÄã¶®µÃ¡£ÎÒÖØÐ°²×°ÁËÁíÒ»¸ö°æ±¾£¬ÎÊÌâ½â¾öÁË
ÓÐÖ¾Õߣ¬Ê¾¹³É¡£
4Â¥2013-12-19 09:19:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á Ò»Ö¾Ô¸¹þ¹¤´ó×Ü·Ö298·Ö£¬Ç°Èý¿Æ223·Ö +10 dongfang59 2026-03-27 10/500 2026-03-30 23:42 by ¹û¹ûÂèßä
[¿¼ÑÐ] Ò»Ö¾Ô¸Öк£Ñó²ÄÁÏ357 +3 Âó¶÷Àò. 2026-03-30 3/150 2026-03-30 21:01 by chixmc
[¿¼ÑÐ] ÇóÊÕÁô +6 1943443204 2026-03-28 6/300 2026-03-30 20:37 by dick_runner
[¿¼ÑÐ] 359Çóµ÷¼Á +5 ÍõÁ˸öéª 2026-03-25 5/250 2026-03-30 19:36 by Ô´_2020
[¿¼ÑÐ] 0703Ò»Ö¾Ô¸9£¬³õÊԳɼ¨£º338£¬ËÄÁù¼¶Òѹý£¬ÓпÆÑо­Àú£¬Çóµ÷¼Á£¡ +7 Zuhui0306 2026-03-25 7/350 2026-03-30 19:01 by Ô´_2020
[¿¼ÑÐ] 08¹¤¿Æ£¬295£¬½ÓÊÜ¿çרҵµ÷¼Á +3 lmnlzy 2026-03-30 3/150 2026-03-30 17:49 by wangjy2002
[¿¼ÑÐ] 070300Ò»Ö¾Ô¸211£¬312·ÖÇóµ÷¼ÁԺУ +4 С»ÆÑ¼±¦ 2026-03-30 4/200 2026-03-30 11:49 by °ô°ôÇòÊÖ
[¿¼ÑÐ] Çó»¯Ñ§µ÷¼Á +11 wulanna 2026-03-28 11/550 2026-03-30 10:59 by ̽123
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÄÏ´óѧ»¯Ñ§0703×Ü·Ö337Çóµ÷¼Á +6 niko- 2026-03-27 6/300 2026-03-30 10:25 by herarysara
[¿¼ÑÐ] 337Çóµ÷¼Á +6 ¡¶Ê÷¡· 2026-03-29 6/300 2026-03-30 10:15 by herarysara
[¿¼ÑÐ] һ־Ը˫һÁ÷»úе285·ÖÇóµ÷¼Á +4 ÐÒÔ˵ÄÈýľ 2026-03-29 5/250 2026-03-29 14:49 by Miko19
[¿¼ÑÐ] 343Çóµ÷¼Á +6 °®î¿°í 2026-03-29 6/300 2026-03-29 12:00 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çóµ¼Ê¦ÊÕ +9 ÌìÌìºÃÔËÀ´Éϰ¶° 2026-03-24 10/500 2026-03-28 22:17 by chemzp
[¿¼ÑÐ] 272Çóµ÷¼Á +7 ½Å»¬µÄÊØ·¨¹«Ãñ 2026-03-27 7/350 2026-03-27 17:23 by laoshidan
[¿¼ÑÐ] 0856µ÷¼Á +5 ÇóÇóÈÃÎÒÓÐÊé¶Á° 2026-03-26 6/300 2026-03-27 15:12 by caszguilin
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á£¬Ò»Ö¾Ô¸ÄÏÅ©083200ʳƷ¿ÆÑ§Ó빤³Ì +5 XQTJZ 2026-03-26 5/250 2026-03-27 14:49 by ¿ñìÅÂóµ±µ±
[¿¼ÑÐ] 085602»¯Ñ§¹¤³ÌÇóµ÷¼Á¡£ +4 ƽÀÖÀÖÀÖ 2026-03-26 4/200 2026-03-26 17:57 by fmesaito
[¿¼ÑÐ] 293Çóµ÷¼Á +7 ¼ÓÒ»Ò»¾Å 2026-03-24 7/350 2026-03-25 12:02 by userper
[¿¼ÑÐ] Ò»Ö¾Ô¸±±»¯315 Çóµ÷¼Á +3 akrrain 2026-03-24 3/150 2026-03-24 19:35 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] 080500Çóµ÷¼Á +3 zzzzfan 2026-03-24 3/150 2026-03-24 16:38 by barlinike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û