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gamma337

Òø³æ (СÓÐÃûÆø)

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[ Last edited by kuhailangyu on 2008-12-9 at 10:49 ]
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» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

ÃÀÔªÒ»Æð׬: http://usearn.5d6d.com/index.php
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yijun0516

Í­³æ (СÓÐÃûÆø)

Ì«¸ßÉîÁË£¬°³²»¶®£¬»¹µÃºÃºÃѧϰ²ÅÐУ¬MS²»ÊÇÓн¨ÖÜÆÚ±ß½çµÄÃüÁîô£¬ÎªÊ²Ã´»¹ÒªÐ´³ÌÐòÄØ£¿²»¶®£¡
4Â¥2008-10-04 11:41:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

yma

ľ³æ (ÕýʽдÊÖ)

definition of variables: xl: length of the perodic box
xi, xj: position of i and j atoms

when calculating foreces:
xl2=2/xl
x10=xi-xj
mx10=x10*xl2
x10=x10-mx10*xl

when updating new positions:
xli=1/xl
        xx = xi * xli
        m1 = xx
        m2 = xx - 1 d0
        xi = ( xx - m1 - m2 ) * xl

Hope it helps
2Â¥2008-10-04 10:00:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sheath

ÖÁ×ðľ³æ (ÖªÃû×÷¼Ò)

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rx£½rx-box*nint(rx/box)
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