±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2931  |  »Ø¸´: 3

tjufyn

½ð³æ (ÕýʽдÊÖ)


[½»Á÷] ¡¾ÇóÖú¡¿¸ÕÀ´µÄÉó¸åÒâ¼û£¬ÓйØMSµÄ£¬ÇëÎÊ´ó¼ÒÕâ¾ä»°ÊÇʲôÒâ˼£¿

¸ÕÀ´µÄÉó¸åÒâ¼û£¬ÓйØMSµÄ£¬ÇëÎÊ´ó¼ÒÕâ¾ä»°ÊÇʲôÒâ˼£¿
clarification on the choice of charges and force field, and where these checked for free molecule, molecule pairs and crystal strutures to ensure no dramatic impact on bond length, bond angles and torsions was seen.
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï
tjufyn(½ð±Ò+1):лл²ÎÓë
zzy870720z(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-04-06 00:13:03
Òâ˼ÊÇÄãÒª°ÑÊÕÁ²ÅоݵľßÌåÄÚÈÝдÉÏÈ¥
2Â¥2011-04-05 20:30:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jjgao5

½ð³æ (³õÈëÎÄ̳)


¡ï ¡ï
tjufyn(½ð±Ò+1):лл²ÎÓë
tjufyn(½ð±Ò+18): ллף¸£ 2011-04-09 23:05:33
sunyang1988(½ð±Ò+1): ºÇºÇ 2011-04-10 00:03:00
˵Ã÷Äã±»½ÓÊÕÁË£¬½ð±ÒÄÃÀ´£¬Ð»Ð»¡£
3Â¥2011-04-09 23:04:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jwfu

ÖÁ×ðľ³æ (ÎÄ̳¾«Ó¢)


¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
franch(½ð±Ò+1): лл»ØÌû½»Á÷ 2011-04-10 18:46:44
clarification on the choice of charges and force field, and where these checked for free molecule
³ÎÇåÒ»ÏÂÑ¡Ôñ¡°charges and force field¡±µÄÔ­Òò~~
4Â¥2011-04-10 15:43:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ tjufyn µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 336²ÄÁÏÓ뻯¹¤085600Çóµ÷¼Á +9 Ë®ÐǼÇinfp 2026-04-05 12/600 2026-04-06 11:46 by Ë®ÐǼÇinfp
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷°²½»´ó²ÄÁÏѧ˶£¨Ó¢Ò»Êý¶þ£©347£¬Çóµ÷¼Áµ½¸ß·Ö×Ó/²ÄÁÏÏà¹Ø×¨Òµ +8 zju51 2026-03-31 10/500 2026-04-06 09:03 by ×íÎÌwl
[¿¼ÑÐ] Ò»Ö¾Ô¸Çà¿Æ085500£¬³õÊÔ295·Ö£¬¹«¹²¿Î213·Ö +3 Óöµ½µÄÈËÔ¸Íû¶¼Ä 2026-04-05 3/150 2026-04-05 18:45 by À¶ÔÆË¼Óê
[¿¼ÑÐ] һ־Ըͬ¼Ã´óѧ323·Ö£¨080500£©Çóµ÷¼Á +8 yikeniu 2026-04-01 8/400 2026-04-05 18:15 by cql1109
[¿¼ÑÐ] 0703»¯Ñ§321·ÖÇóµ÷¼Á +17 Èýdd. 2026-03-30 18/900 2026-04-05 18:07 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 085500»úеר˶³õÊÔ288Çóµ÷¼Á +3 GZJguo666- 2026-04-05 3/150 2026-04-05 18:06 by jkddd
[¿¼ÑÐ] ÊýÒ»Ó¢Ò»274»úеµ÷¼Á +5 ÐÇÔÉÁ÷ϼ 2026-04-04 6/300 2026-04-05 11:38 by arrow8852
[¿¼ÑÐ] 272Çóµ÷¼Á +4 µçÆøÀî 2026-04-05 4/200 2026-04-05 10:41 by lbsjt
[¿¼ÑÐ] ²ÄÁÏ»¯¹¤306·ÖÕÒºÏÊʵ÷¼Á +14 ²×º£ÇáÖÛe 2026-04-04 14/700 2026-04-05 09:53 by ÖìÔÆ»¢202
[¿¼ÑÐ] 0854Çóµ÷¼Á +4 assdll 2026-04-03 4/200 2026-04-04 22:17 by hemengdong
[¿¼ÑÐ] 282µç×ÓÐÅÏ¢0854ר˶µ÷¼Á +4 202451007219 2026-04-02 6/300 2026-04-04 21:55 by laoshidan
[¿¼ÑÐ] 368Çóµ÷¼Á +5 ½ñ»ªÏ° 2026-04-03 7/350 2026-04-04 18:47 by imissbao
[¿¼ÑÐ] 336Çóµ÷¼Á +8 kiyy 2026-04-01 8/400 2026-04-03 19:41 by lijunpoly
[¿¼ÑÐ] Çóµ÷¼Á +9 akdhjs 2026-03-31 11/550 2026-04-03 13:32 by akdhjs
[¿¼ÑÐ] ÍÁľˮÀû328·ÖÇóµ÷¼Á +6 ¼²·çÖª¾¢²Ý666 2026-04-02 6/300 2026-04-03 11:38 by znian
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©¿¼Ñе÷¼Á +5 Ìúº©º©123425 2026-03-31 5/250 2026-04-01 18:01 by syh9288
[˶²©¼ÒÔ°] ²©Ò»±»ËͳöÁªÅà¸Ð¾õ²»ÊÊÓ¦Ôõô°ì +3 È«´åµÄ¹· 2026-03-31 3/150 2026-04-01 10:44 by 328838485
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +10 @taotao 2026-03-31 11/550 2026-04-01 09:43 by xiayizhi
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ085601²ÄÁϹ¤³ÌÓ¢Ò»Êý¶þ³õÊÔ×Ü·Ö335Çóµ÷¼Á +5 Ë«ÂíβƦÀϰå2 2026-03-31 5/250 2026-04-01 09:04 by oooqiao
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷½»´ó080500²ÄÁÏѧ˶349 +6 jqx1258 2026-03-31 7/350 2026-03-31 21:08 by yuq
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û