²é¿´: 580  |  »Ø¸´: 3
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

xibeisiber

гæ (³õÈëÎÄ̳)

[ÇóÖú] babelת»»ÎªFenske-Hall Z-Matrix ¸ñʽÎÊÌâ

ÎÒÏëÓÃbabel½«pdbÎļþת»»ÎªFenske-Hall Z-Matrix£¨fh¸ñʽ£©£¬×ܹ²ÓÐÆß°Ù¶à¸öÔ­×Ó£¬Éú³ÉµÄfhÎļþÖÐ×îºóÃæµÄÊý¾ÝÒòΪ̫³¤¶¼Á¬ÔÚÒ»ÆðÁË£¬ÕâÑùÎÒÓÃmatlabÏëÌáÈ¡¶¼Ã»°ì·¨£¬Çó°ïÖú£¡£¡£¡£¡Ôõô²ÅÄÜʹbabelÉú³Éfh¸ñʽʱ°ÑÊý¾Ý·Ö¿ª
Àý£º
Õý³£µÄ£ºH   3 1.090  2 109.219  1 266.9
Á¬Ò»ÆðµÄ£ºO 693 1.547692 102.801687 277.1 Ó¦¸ÃÊÇ£ºO 693 1.547 692 102.801 687 277.1
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

xibeisiber

гæ (³õÈëÎÄ̳)

Ôõô°ÑfhÎļþÀïµÄZ-matrixÊý¾Ýת»»ÎªÖ±½Ç×ø±êÊý¾Ý£¿babel»òÆäËûÈí¼þÄÜʵÏÖô£¿½â¾öÕâ¸öÎÊÌâµÄ¸ø½ð±Ò¡«
3Â¥2013-08-19 19:40:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

xibeisiber

гæ (³õÈëÎÄ̳)

ÕÒµ½½â¾ö·½·¨ÁËhttp://forums.openbabel.org/Open-Babel-fixed-format-for-Fenske-Hall-z-matrix-td957962.html
°Ñ°²×°ÎļþÀïµÄfhformat.cpp¸ÄÁ˾ÍÐÐÁË¡£¡£
×Ô¼º½â¾öµÄ½ð±Ò»á»¹»ØÀ´Ã´¡£¡£¡£¡£
2Â¥2013-08-19 19:12:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xibeisiber

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
3Â¥: Originally posted by xibeisiber at 2013-08-19 19:40:23
Ôõô°ÑfhÎļþÀïµÄZ-matrixÊý¾Ýת»»ÎªÖ±½Ç×ø±êÊý¾Ý£¿babel»òÆäËûÈí¼þÄÜʵÏÖô£¿½â¾öÕâ¸öÎÊÌâµÄ¸ø½ð±Ò¡«

²»ÓÃfhÁË£¬¸ÄÓÃgzmat£¬babel¿É¶ÔgzmatºÍpdb½øÐÐË«Ïòת»»
4Â¥2013-08-22 14:26:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 359Çóµ÷¼Á +3 ÍõÁ˸öéª 2026-03-25 3/150 2026-03-25 12:50 by Dyhoer
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏÓ뻯¹¤303·ÖÇóµ÷¼Á +4 Ϊѧ666 2026-03-24 4/200 2026-03-25 11:27 by BruceLiu320
[¿¼ÑÐ] ÉúÎï¼¼ÊõÓ빤³Ì +3 1294608413 2026-03-25 3/150 2026-03-25 10:45 by hxsm
[¿¼ÑÐ] ʳƷר˶ һ־Ը˫һÁ÷ 328 +3 xiaom99 2026-03-21 4/200 2026-03-24 21:20 by lailaisimei
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çóµ¼Ê¦ÊÕ +7 ÌìÌìºÃÔËÀ´Éϰ¶° 2026-03-24 7/350 2026-03-24 20:26 by peike
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϺ½²ÄÁÏר317·ÖÇóµ÷¼Á +5 ըѽըѽըÊíÌõ 2026-03-23 5/250 2026-03-24 16:52 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] 080500Çóµ÷¼Á +3 zzzzfan 2026-03-24 3/150 2026-03-24 16:38 by barlinike
[²ÄÁϹ¤³Ì] Ò»Ö¾Ô¸C9²ÄÁÏÓ뻯¹¤×¨Òµ×Ü·Ö300Çóµ÷¼Á +4 Âü111 2026-03-24 5/250 2026-03-24 15:44 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 299Çóµ÷¼Á +7 ijijijijλ 2026-03-21 7/350 2026-03-24 15:24 by cuifj
[¿¼ÑÐ] 344Çóµ÷¼Á +3 desto 2026-03-24 3/150 2026-03-24 10:09 by ²«»÷518
[¿¼ÑÐ] »·¾³Ñ§Ë¶288Çóµ÷¼Á +8 ƤƤƤ123456 2026-03-22 8/400 2026-03-23 23:47 by ÈÈÇéɳĮ
[¿¼ÑÐ] 327Çóµ÷¼Á +5 prayer13 2026-03-23 5/250 2026-03-23 22:11 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 384Çóµ÷¼Á +3 ×Óϵ²© 2026-03-22 6/300 2026-03-23 21:45 by ×Óϵ²©
[¿¼ÑÐ] 298Çóµ÷¼Á +8 Éϰ¶6666@ 2026-03-20 8/400 2026-03-23 11:02 by laoshidan
[¿¼ÑÐ] Çóµ÷¼Á²ÄÁÏѧ˶080500£¬×Ü·Ö289·Ö 5+3 @taotao 2026-03-19 21/1050 2026-03-23 10:17 by ¹Úc¸ç
[¿¼ÑÐ] 336Çóµ÷¼Á +5 rmc8866 2026-03-21 5/250 2026-03-21 17:24 by ѧԱ8dgXkO
[¿¼ÑÐ] 22408 344·Ö Çóµ÷¼Á Ò»Ö¾Ô¸ »ªµç¼ÆËã»ú¼¼Êõ +4 solanXXX 2026-03-20 4/200 2026-03-20 23:49 by alg094825
[¿¼ÑÐ] ÖÐÄÏ´óѧ»¯Ñ§Ñ§Ë¶337Çóµ÷¼Á +3 niko- 2026-03-19 6/300 2026-03-20 21:58 by luoyongfeng
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»Í¨ ר˶ ²ÄÁÏ355 ±¾¿ÆË«·Ç Çóµ÷¼Á +5 Î÷ÄϽ»Í¨×¨²Ä355 2026-03-19 5/250 2026-03-20 21:10 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û