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minbad

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¹ØÓÚlammpsµÄpair_styleÉ趨ÓÐÒ»µã¶ùÒÉÎÊ£º

ÊÖ²áÉϹØÓÚpair_styleµÄ˵Ã÷£º
pair_style style args
     • style = lj/cut or lj/cut/coul/cut or lj/cut/coul/debye or lj/cut/coul/dsf or lj/cut/coul/long or lj/cut/coul/msm
or lj/cut/tip4p/long
     • args = list of arguments for a particular style

ÒÔpair_style lj/cut/coul/cutΪÀý£¬ÏÂÃæÕâÈý¸öÎÒ¿ÉÒÔÀí½â£º
      pair_style lj/cut/coul/cut 10.0      #LJºÍ¿âÂ××÷ÓõÄcutoffÊÇ10.0
      pair_style lj/cut/coul/cut 10.0 8.0 #LJºÍ¿âÂ××÷ÓõÄcutoff·Ö±ðÊÇ10.0¡¢8.0
      pair_coeff * * 100.0 3.0            #LJµÄ²ÎÊý¦Å=100.0£¬¦Ò=3.0

ÄÇÏÂÃæÕâÈý¸öÔõôÀí½âÄØ£¿²»Ì«¸ÒÈ·¶¨Îʸ÷λ´óÉñ¡£
      a) pair_coeff 1 1 100.0 3.5 9.0      
                     #³ýÁËLJµÄ²ÎÊý¦Å=100.0£¬¦Ò=3.5Í⣬Õâ¸öÖ¸µÄÊÇLJµÄcutoffΪ9.0£¿
      b) pair_coeff 1 1 100.0 3.5 9.0 9.0  
                     #³ýÁËLJµÄ²ÎÊý¦Å=100.0£¬¦Ò=3.5Í⣬ºóÃæÁ½¸ö9.0·Ö±ðÖ¸µÄÊÇLJ¡¢coulµÄcutoffΪ9.0£¿

Èç¹ûÕâÉ趨a£©ºÍ¡° pair_style lj/cut/coul/cut 10.0¡±Í¬Ê±ÔÚÒ»Æð£¬ÊDz»ÊÇÒÔΪÕâ³ýÁË1-1¼äµÄcutoffΪ9.0£¬
ÆäËüÀàÐÍÔ­×Ó¼äµÄcutoffΪ10.0£¿
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lsloneil

ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)

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minbad: ½ð±Ò+5, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2014-08-21 13:14:23
a) pair_coeff 1 1 100.0 3.5 9.0      
                     #³ýÁËLJµÄ²ÎÊý¦Å=100.0£¬¦Ò=3.5Í⣬Õâ¸öÖ¸µÄÊÇLJµÄcutoffΪ9.0£¿
yes

b) pair_coeff 1 1 100.0 3.5 9.0 9.0  
                     #³ýÁËLJµÄ²ÎÊý¦Å=100.0£¬¦Ò=3.5Í⣬ºóÃæÁ½¸ö9.0·Ö±ðÖ¸µÄÊÇLJ¡¢coulµÄcutoffΪ9.0£¿
yes

Èç¹ûÕâÉ趨a£©ºÍ¡° pair_style lj/cut/coul/cut 10.0¡±Í¬Ê±ÔÚÒ»Æð£¬ÊDz»ÊÇÒÔΪÕâ³ýÁË1-1¼äµÄcutoffΪ9.0£¬
ÆäËüÀàÐÍÔ­×Ó¼äµÄcutoffΪ10.0£¿
yes
2Â¥2014-08-21 13:02:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÎÞÊÂæ0930

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