Znn3bq.jpeg
²é¿´: 514  |  »Ø¸´: 2
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

feverforce

Í­³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿ÔËÐÐDL_POLYµÄExercise 6³ö´í ÒÑÓÐ2È˲ÎÓë

ÔÚϳõѧDL_POLY£¬°²×°³É¹¦Ö®ºóÏëÒªÊÔÔËÐÐÒ»ÏÂhttp://www.cse.scitech.ac.uk/ccg ... TUTORIAL/EXERCISES/ Öеķ¶Àý£¬½á¹û³öÏÖÈçÏ´íÎó£º

DL_POLY_4 terminated due to error    52

error - end of FIELD file encountered

²éÁËÒ»ÏÂÊֲᣬ˵ÊÇFIELDÎļþÖеIJÎÊýÓÐÎó£¬ÔÚÏÂÐÂÊÖ£¬ÏëÇë½Ì¸÷λ´óÏÀÎÊÌâ³öÔÚÄÄÀï¡£

FIELDÎļþÈçÏÂ:
ZEOLITE  ZSM5 (SILICALITE) SAUER MODEL (SANS SHELL) + BENZENE
UNITS KJ
MOLECULES 2
ZEOLITE  ZSM5 (SILICALITE)
NUMMOLS 1
ATOMS 288
Si           28.0855       4.000   96    0
O            15.9994      -2.000  192    0
FINISH
BENZENE
NUMMOLS 1
ATOMS 12
C            12.0000      -0.075    6    0
H              1.008      +0.075    6    0
RIGID  1
   12    1    2    3    4    5    6    7    8    9   10   11   12
FINISH
VDW  5
Si      Si      BUCK        0.00    0.30017
O       O       BUCK        0.00    0.30017
Si      O       BUCK   149643.89    0.30017
C       O       12-6     1.335E6     1807.0
H       O       12-6     1.599E5      510.8
#TBP  1
#O       Si      O       SHRM     17.7504  109.4666667     0.32769     0.32769        2.0
CLOSE

Õû¸öexerciseÔÚÕâÀïhttp://www.cse.scitech.ac.uk/ccg ... RCISES/TEST6.tar.gz
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

feverforce

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by thinkllh at 2011-04-01 09:38:18:
Àý×ÓÊǾ­¹ýËûÃDzâÊԵģ¬Ó¦¸ÃÊÇûÓÐÎÊÌâµÄ£¬ÊDz»ÊÇÄãµÄÀý×ÓºÍÖ÷³ÌÐò°æ±¾²»Æ¥Åäѽ£¿

ллÌáÐÑ£¬ËûÃÇÔÚtaskÀïÓÐ˵note this is a `stripped down' forcefield constructed for the workshop, and is not guaranteed for other uses!£¬¿´À´ÊǸúÕâ¸öÓйØÁË¡­¡­
3Â¥2011-04-02 14:34:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 3 ¸ö»Ø´ð

thinkllh

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ghcacj(½ð±Ò+1): лл 2011-04-01 12:21:38
Àý×ÓÊǾ­¹ýËûÃDzâÊԵģ¬Ó¦¸ÃÊÇûÓÐÎÊÌâµÄ£¬ÊDz»ÊÇÄãµÄÀý×ÓºÍÖ÷³ÌÐò°æ±¾²»Æ¥Åäѽ£¿
Thinkwiththeworld.
2Â¥2011-04-01 09:38:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 087100³õÊÔ311Çóµ÷¼Á +3 ÈÎÑÅÇÙ 2026-04-09 3/150 2026-04-09 22:42 by lbsjt
[¿¼ÑÐ] Ò»Ö¾Ô¸211µç×ÓÐÅÏ¢347Çóµ÷¼Á +3 554916 2026-04-03 4/200 2026-04-09 22:24 by 554916
[¿¼ÑÐ] 086003µ÷¼ÁÇóÖú +19 ËÕß®Íò 2026-04-09 20/1000 2026-04-09 20:48 by bljnqdcc
[¿¼ÑÐ] Çóµ÷¼ÁÏ£Íû»¹ÊÇÏ£ÍûÔÚɽºÓËÄÊ¡¸½½ü +3 ¿ìÀÖµÄС°×¸ë 2026-04-05 3/150 2026-04-09 17:36 by wp06
[¿¼ÑÐ] 314Çóµ÷¼Á +20 wakeluofu 2026-04-09 21/1050 2026-04-09 16:14 by zhuimr
[¿¼ÑÐ] 280Çóµ÷¼Á +7 wzzzÍõ 2026-04-09 7/350 2026-04-09 15:32 by ÊÍ·ÅÌìÐÔ
[¿¼ÑÐ] Çóµ÷¼Á£¬262»úеר˶ +6 àÅyyl 2026-04-08 6/300 2026-04-09 12:01 by zhouyuwinner
[¿¼ÑÐ] 280Çóµ÷¼Á +5 ÙâÙâÒ¹Ò¹ 2026-04-09 8/400 2026-04-09 11:15 by ÙâÙâÒ¹Ò¹
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +13 ºº123456 2026-04-07 14/700 2026-04-07 22:53 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] 334·Ö»úеר˶Çóµ÷¼Á +3 µ°»¨×ϲËÌÀ 2026-04-03 3/150 2026-04-07 14:49 by åÐÒ£cocoa
[¿¼ÑÐ] Èí¹¤Ñ§Ë¶299Çóµ÷¼Á +6 useryy 2026-04-07 6/300 2026-04-07 09:50 by vgtyfty
[¿¼ÑÐ] 334·Ö¿ØÖƹ¤³ÌÇóµ÷¼Á +4 ½ªÉÐÕæsadasd 2026-04-03 4/200 2026-04-07 09:26 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Çóµ÷¼Á +5 wos666 2026-04-03 5/250 2026-04-06 10:13 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 377Çóµ÷¼Á +6 by.ovo 2026-04-05 6/300 2026-04-05 22:18 by dongzh2009
[¿¼ÑÐ] 272Çóµ÷¼Á +4 Ëɰس£Çà5 2026-04-03 4/200 2026-04-04 17:03 by babysonlkd
[¿¼ÑÐ] ¿¼Ñе÷¼Á +4 zybz³å³å³å 2026-04-03 6/300 2026-04-04 13:08 by zybz³å³å³å
[¿¼ÑÐ] 320µ÷¼Á +4 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-03 4/200 2026-04-03 21:40 by lbsjt
[¿¼ÑÐ] 322Çóµ÷¼Á +4 FZAC123 2026-04-03 4/200 2026-04-03 20:55 by zhq0425
[¿¼ÑÐ] 366Çóµ÷¼Á +7 sbdnd 2026-04-03 7/350 2026-04-03 12:40 by cymywx
[¿¼ÑÐ] Çóµ÷¼Á +3 ÐÄÏëÊÂ³É¿É 2026-04-03 3/150 2026-04-03 11:22 by wangjy2002
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û