±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 579  |  »Ø¸´: 3
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

hou9811

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] ÓÅ»¯±íÃæ²»³É¹¦£¬³ò³òʲô벡

ÎÒÏë×öTATB³¬¾§°ûµÄÕ³½á¼ÁÓÅ»¯£¬Ê×ÏÈÊǽ¨Á¢³¬¾§°û£¬Óöµ½Ð©Âé·³£¬¾ÍÊǽ¨Á¢ºÃ£¨0 0 1)ÇиîÃæºó£¬ÓÃdiscoverÓÅ»¯³öÏÖÁËÎÊÌ⣬Çó´óÉñ½âÊÍ¡£»¹ÓоÍÊÇÔõô°Ñ½¨ºÃµÄÕ³½á¼Á·ÅÈ볬¾§°ûÄÚ£¬ÊDz»Êǽ¨Ò»¸öºÍ³¬¾§°ûÒ»Ñù´óСµÄ¿Õ¾§°ûÔÙ½«·Ö×ÓÁ´·Å½øÈ¥£¬ÎÊÌâÊÇ·Ö×ÓÁ´·Å½øÈ¥Ö®ºóÄܲ»ÄÜÐýת£¬ÎÒÖ»ÄÜÉÏÏÂÒÆ¶¯ ²»ÄÜ·­×ª°¡ ´ó¸çÃÇ °ï°ïÎÒ°É¡£ÀÏʦ·¢»°ÁË ×ö²»³öÀ´²»¸ø±ÏÒµ ÎÒÏëÊÔ×Å×ö³öÀ´ ÄãÃÇÒ»¶¨Òª°ï°ïÎÒ°¡ ¸½ÉÏÎÒÓõÄÎļþ
#BIOSYM btcl 3
#
#  Input File For Discover Generated By Materials Studio
#  Input Client Model Document: D:\Untitled Files\Documents\TATNBZ.TATB (0 0 1).xsd
#  Job: [6FVNE] - TATNBZ.TATB (0 0 1) Disco Min
#
  autoEcho off
#
# Begin Forcefield Section
  begin forcefield = compass
#
# Nonbond section:
  forcefield nonbond \
      +separate_coulomb \
    vdw \
    summation_method = atom_based \
      cutoff = 9.50 \
      spline_width = 1.00 \
      buffer_width = 0.50 \
    coulomb \
    summation_method = ewald \
      ewald_accuracy = 1.e-002 \
      update_width = 1.00 \
    dielectric_value = 1.0000
#
# vdW long range energy correction
  vdWTailCorrection 9.50
#
# Fix constrained Atom subset
  setAtomMovability  fixed  2__fix \
    "MDF_FIXED_ATOMS_SUBSET"
# End Forcefield Section
#
# Minimization Section:
  minimize \
    method = newton \
    iteration_limit = 5000 \
         sd \
            convergence = 1000.0000000 \
            line_search_precision = 0.5000000 \
         cg \
            convergence = 10.0000000 \
            line_search_precision = 0.5000000 \
            method = fletcher \
         newton \
            convergence = 0.1000000 \
            line_search_precision = 0.5000000 \
            max_atoms = 200 \
            method = bfgs
#
# Write coordinate file:
  writeFile coordinate filename = .cor
»Ø¸´´ËÂ¥

» ±¾Ìû¸½¼þ×ÊÔ´Áбí

  • »¶Ó­¼à¶½ºÍ·´À¡£ºÐ¡Ä¾³æ½öÌṩ½»Á÷ƽ̨£¬²»¶Ô¸ÃÄÚÈݸºÔð¡£
    ±¾ÄÚÈÝÓÉÓû§×ÔÖ÷·¢²¼£¬Èç¹ûÆäÄÚÈÝÉæ¼°µ½ÖªÊ¶²úȨÎÊÌ⣬ÆäÔðÈÎÔÚÓÚÓû§±¾ÈË£¬Èç¶Ô°æÈ¨ÓÐÒìÒ飬ÇëÁªÏµÓÊÏ䣺xiaomuchong@tal.com
  • ¸½¼þ 1 : Untitled.stp
  • 2013-05-16 14:43:00, 4.08 K

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

hou9811

Í­³æ (СÓÐÃûÆø)

ûÓгæ×Ó»áô Çó½â¾È°¡
3Â¥2013-05-16 20:10:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

hou9811

Í­³æ (СÓÐÃûÆø)

ÊÇÎÒÏÂÔØµÄÈí¼þ³öÁËÎÊÌ⣬»¹ÊǾ§°û±¾ÉíÓÐÎÊÌâÄØ£¬ÄãÃÇ¿ÉÒÔÔÚ×Ô¼ºµÄµçÄÔÉÏÄ£Äâһϣ¬¸øÎÒ·¢¸ö½á¹û ллÁË ¼±Óð¡
2Â¥2013-05-16 18:28:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hou9811

Í­³æ (СÓÐÃûÆø)

ÎÊÌâÒѽâ¾ö£¬ÊÇÎļþµÄÎÄ×ÖÔÚ¸ã¹Ö£¬Ò»¿ªÊ¼½«¡°TATNBZ.TATB¡±¸ÄΪ¡°TATB¡±£¬ÔÙÍùϽøÐоͿÉÒÔÁËÀ²
4Â¥2013-05-18 09:03:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 308Çóµ÷¼Á +7 īīĮ 2026-03-27 7/350 2026-03-28 07:43 by ÈÈÇéɳĮ
[¿¼ÑÐ] 085404Çóµ÷¼Á£¬×Ü·Ö309£¬±¾¿Æ¾­Àú½ÏΪ·á¸» +4 À´²Æaa 2026-03-25 4/200 2026-03-28 07:41 by °ô°ôÇòÊÖ
[¿¼ÑÐ] 0856²ÄÁÏ»¯¹¤µ÷¼Á ×Ü·Ö330 +10 zhubinhao 2026-03-27 10/500 2026-03-28 03:34 by fmesaito
[¿¼ÑÐ] 265Çóµ÷¼Á +8 Сľ³æ085600 2026-03-27 8/400 2026-03-27 22:16 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ѧ˶274Çóµ÷¼Á +5 LiÀîÓã 2026-03-26 5/250 2026-03-27 20:51 by ÈÈÇéɳĮ
[¿¼ÑÐ] 070300Çóµ÷¼Á306·Ö +3 26ÒªÉϰ¶ 2026-03-27 3/150 2026-03-27 17:57 by arrow8852
[¿¼ÑÐ] 303Çóµ÷¼Á +7 °²ÒäÁé 2026-03-22 8/400 2026-03-27 11:46 by sanrepian
[¿¼ÑÐ] ¿¼Ñе÷¼Á +10 ºôºô£¿~+123456 2026-03-24 10/500 2026-03-27 11:46 by wangjy2002
[¿¼ÑÐ] 321Çóµ÷¼Á +4 è±Óñ~~ 2026-03-25 4/200 2026-03-27 11:41 by sanrepian
[¿¼ÑÐ] 334Çóµ÷¼Á +3 ÓêÇåÌìÇç 2026-03-21 3/150 2026-03-27 11:30 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] Çóµ÷¼Á +3 Áõ¿Â@ 2026-03-24 4/200 2026-03-27 11:28 by shangxh
[¿¼ÑÐ] 312Çóµ÷¼Á +9 Éϰ¶°ÉZJY 2026-03-22 13/650 2026-03-27 11:24 by sanrepian
[¿¼ÑÐ] 286Çóµ÷¼Á +4 lim0922 2026-03-26 4/200 2026-03-27 10:28 by guoweigw
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£ÖÝ´óѧ£¬080500ѧ˶£¬×Ü·Ö317·ÖÇóµ÷¼Á +4 ¾Ù¸öÀõ×Óoi 2026-03-24 5/250 2026-03-26 23:15 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 291 Çóµ÷¼Á +7 »¯¹¤2026½ì±ÏÒµÉ 2026-03-21 8/400 2026-03-26 11:25 by AlenQIN.
[¿¼ÑÐ] ÍøÂç¿Õ¼ä°²È«0839Õе÷¼Á +4 w320357296 2026-03-25 6/300 2026-03-25 17:59 by 255671
[¿¼ÑÐ] 0854µç×ÓÐÅÏ¢Çóµ÷¼Á 324 +4 Promise-jyl 2026-03-23 4/200 2026-03-25 11:36 by Sugarlight
[¿¼ÑÐ] 318Çóµ÷¼Á +5 plumÀî×Ó 2026-03-21 8/400 2026-03-25 09:26 by aa331100
[¿¼ÑÐ] ¹¤¿Æ0856Çóµ÷¼Á +5 ãåÎö͡͡ 2026-03-21 5/250 2026-03-23 17:56 by º£ÉªÞ±-
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304Çó BÇø µ÷¼Á +3 Çñgl 2026-03-21 3/150 2026-03-21 13:47 by lature00
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û