| ²é¿´: 582 | »Ø¸´: 0 | |||
upcÄÂÄþгæ (СÓÐÃûÆø)
|
[½»Á÷]
forciteÄ£¿é DreidingÁ¦³¡µÄ¡°warning¡±
|
|
Warning. An Ewald summation has been chosen for the electrostatic terms. The current implementation assumes that all interactions are of the form F(1/Rij), but the forcefield contains other terms. They will all be treated as F(1/Rij). Çë´óÉôÃÇ¿´¿´ÕâÊÇʲôÒâ˼ѽ£¿ |
» ²ÂÄãϲ»¶
²©Ê¿ÑÓµÃÎÒ£¬¿ÆÑÐÄÜÁ¦Ö±ÍùÉÏ´Ú
ÒѾÓÐ7È˻ظ´
ÍËѧ»ò¼á³Ö¶Á
ÒѾÓÐ27È˻ظ´
ÃæÉÏ»ù½ðÉ걨ûÓÐÆäËûµÄ²ÎÓëÕß³ÉÂð
ÒѾÓÐ5È˻ظ´
ÓÐ70ºó»¹¼ÌÐø·Ü¶·ÔÚÖ°³¡ÉϵÄÂð£¿
ÒѾÓÐ5È˻ظ´
Óö¼û²»Ê¡ÐĵļÒÈ˺ÜÄѹý
ÒѾÓÐ22È˻ظ´
¶à×é·Ö¾«ÁóÇóÖú
ÒѾÓÐ6È˻ظ´
ÕÒµ½Ò»Ð©Ïà¹ØµÄ¾«»ªÌû×Ó£¬Ï£ÍûÓÐÓÃŶ~
forcite×ö¶¯Á¦Ñ§¼ÆËã³ö´íÁË£¬ÄÄλ°ïæ¿´Ò»ÏÂÊÇʲôÔÒò
ÒѾÓÐ11È˻ظ´
MS³ÌÐòµÄforciteÄ£¿éÖв»Í¬Ô¼Êø²î±ðÌ«´óÊÇÔõô»ØÊ£¿
ÒѾÓÐ22È˻ظ´
Ð޸仰£¨ººÒëÓ¢£©
ÒѾÓÐ1È˻ظ´
ÇóÖú£ºÐÞ¸ÄÒ»¶Î»°£¨ººÒëÓ¢£©
ÒѾÓÐ1È˻ظ´
forcite¾¶Ïò·Ö²¼º¯Êýg(r)ÎïÀíÒâÒå
ÒѾÓÐ8È˻ظ´
ÇóÖúÓÃMSÄ£ÄâÆøÌåÔÚ·Ö×ÓɸÖÐÀ©É¢ÏµÊýʱÅöµ½µÄÎÊÌâ
ÒѾÓÐ20È˻ظ´
ÓÃMSÖеÄForcite¼ÆËã±ù£¬½á¹û·¢ÏÖζȲ¨¶¯Òì³£µÄ´ó£¬¸Ð¾õÏñ×öÖÜÆÚÐÔµÄÕðµ´Ë¥¼õ
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿MS ForciteÄ£¿éÖеÄconcentration profileÀïµÄrelative concentrationÊÇʲôÒ
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿materials studio Èí¼þÖи߷Ö×Ó²ÄÁÏÄ£ÄâµÄÁ¦³¡Ñ¡Ôñ
ÒѾÓÐ10È˻ظ´
¡¾ÌÖÂÛ¡¿MSÖÐsorptionÄ£¿éµÄMC¼ÆËã
ÒѾÓÐ24È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚforcite
ÒѾÓÐ7È˻ظ´
¿ÆÑдÓСľ³æ¿ªÊ¼£¬ÈËÈËΪÎÒ£¬ÎÒΪÈËÈË













»Ø¸´´ËÂ¥
µã»÷ÕâÀïËÑË÷¸ü¶àÏà¹Ø×ÊÔ´