±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1795  |  »Ø¸´: 2

·è¿ñµÄ¹íÂí

гæ (³õÈëÎÄ̳)

[ÇóÖú] ÔÚGROMACSÖнøÐÐȫԭ×ÓÄÜÁ¿×îС»¯Ê±³öÏÖÒÔϱ¨´í ÒÑÓÐ1È˲ÎÓë

ÇóÖú¸÷λ´óÉñ
ÔÚGROMACSÖнøÐÐȫԭ×ÓÄÜÁ¿×îС»¯Ê±³öÏÖÒÔϱ¨´í£º
Steepest Descents converged to machine precision in 4199 steps,
but did not reach the requested Fmax < 100.
Potential Energy  = -9.4004800e+05
Maximum force     =  2.1808842e+04 on atom 3011
Norm of force     =  1.4891165e+02
³¢ÊÔÁË×îËÙϽµ·¨ºÍ¹²éîÌݶȷ¨½á¹û¶¼ÊÇÒ»ÑùµÄ£¬²¢ÇÒÔÚ½øÐÐmdrunǰ¾Í³öÏÖÒÔÏÂÌáʾ£º
IMPORTANT: This should not happen in a stable simulation, so there is
probably something wrong with your system. Only change the table-extension distance in the mdp file if you are really sure that is the reason.
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

Cyantulip

½ð³æ (³õÈëÎÄ̳)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÊÔÊÔµ÷´ótable-extension¡£ Õâ¸ö²ÎÊýµÄÉèÖÃÒª±£Ö¤mdpÖÐµÄ rvdwºÍtable-extensionÁ½Ïî¼ÓºÍ ²»Ð¡ÓÚÄ£ÄâºÐ×Ó×¶Ô½ÇÏßµÄÒ»°ë³¤¡£
2Â¥2017-03-07 09:22:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ľͷÈË7102

гæ (³õÈëÎÄ̳)

ÄãºÃ£¬ÎÒÒ²³öÏÖÁËÕâ¸öÎÊÌ⣬ÏëÎÊÏÂÄãÎÊÌâ½â¾öÁËÂð?Ôõô½â¾öµÄ
3Â¥2019-04-08 09:26:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ·è¿ñµÄ¹íÂí µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +8 ÏàÐűػá¹ââÍòÕ 2026-04-06 9/450 2026-04-06 18:38 by macy2011
[¿¼ÑÐ] ²ÄÁϹ¤³Ì310ר˶µ÷¼Á +14 ÀÌÀÌÎÒ¡­. 2026-04-04 15/750 2026-04-06 14:18 by lqwchd
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶311·ÖÇóµ÷¼Á +11 Áº¸»¹óÏÕÖÐÇó 2026-04-04 11/550 2026-04-06 10:43 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0855Çóµ÷¼Á²ÄÁÏ +11 ºìÌÒׯׯ 2026-04-04 12/600 2026-04-06 10:26 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 324Çóµ÷¼Á +3 k¿ÉÀÖ 2026-04-05 4/200 2026-04-06 09:54 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ²ÄÁϹ¤³Ì302·ÖÇóµ÷¼Á +9 zyxÉϰ¶£¡ 2026-04-04 9/450 2026-04-05 22:08 by ×íÎÌwl
[¿¼ÑÐ] Çóµ÷¼Á +10 Hllºú 2026-04-04 10/500 2026-04-05 20:09 by nepu_uu
[¿¼ÑÐ] 307·Ö²ÄÁÏרҵÇóµ÷¼Á +7 Hllºú 2026-04-05 7/350 2026-04-05 18:47 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 0860 Çóµ÷¼Á Ò»Ö¾Ô¸¹ú¿Æ´ó 348 ·Ö +3 WiiiP 2026-04-03 3/150 2026-04-05 17:43 by Ecowxq666£¡
[¿¼ÑÐ] 284Çóµ÷¼Á +7 Ðìͬѧ_001 2026-04-04 13/650 2026-04-05 17:19 by yulian1987
[¿¼ÑÐ] µ÷¼Á +3 ºÃºÃ¶ÁÊé¡£ 2026-04-02 3/150 2026-04-05 13:02 by arrow8852
[¿¼ÑÐ] ÇóÉúÎïѧµ÷¼Á +14 15172915737 2026-04-01 14/700 2026-04-04 20:13 by babysonlkd
[¿¼ÑÐ] 317·Ö Ò»Ö¾Ô¸½­ÄÏ´óѧ »¯Ñ§¹¤³Ìѧ˶ Çóµ÷¼Á +6 YinTai 2026-04-03 6/300 2026-04-03 22:30 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 266Çóµ÷¼Á +3 08µçÆø¹¤³Ì 2026-04-03 3/150 2026-04-03 14:05 by 1753564080
[¿¼ÑÐ] ÍÁľˮÀû328·ÖÇóµ÷¼Á +6 ¼²·çÖª¾¢²Ý666 2026-04-02 6/300 2026-04-03 11:38 by znian
[¿¼ÑÐ] 312Çóµ÷¼Á +6 ССī123 2026-04-02 7/350 2026-04-03 07:32 by jsw79
[¿¼ÑÐ] һ־Ըɽ¶«´óѧ£¬085600£¬344 +7 κ×Óper 2026-04-02 8/400 2026-04-02 21:12 by °ÙÁéͯ888
[¿¼ÑÐ] ²ÄÁÏרҵÇóµ÷¼Á +10 ÔÂÔÂÄñľ 2026-04-01 10/500 2026-04-02 12:57 by wxiongid
[¿¼ÑÐ] 08¹¤¿Æ275Çóµ÷¼Á£¬¿É¿ç¿¼¡£ +5 AaAa7420 2026-03-31 5/250 2026-04-01 15:21 by 159357hjz
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»²ÄÁϹ¤³Ì×Ü·Ö358 +5 cs0106 2026-04-01 7/350 2026-04-01 11:45 by wangjy2002
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û