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[½»Á÷] ¡¾ÌÖÂÛ¡¿minimizer³öÏÖÎÊÌâ

ÎÒÓÃgromacsÄÜÁ¿×îС»¯Ò»¸ö¸ñ×ÓÖк¬ÓоۺÏÎïÁ´µÄÌåϵʱ³öÏÖ ÏÂÃæµÄÌáʾ£ºThe  optimal PME mesh load for parallel simulations is below 0.5   and for highly parallel simulations between 0.25 and 0.33,   for higher performance, increase the cut-off and the PME grid spacing
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title                       = coo
cpp                         = /usr/bin/cpp
define                      = -DFLEXIBLE
constraints                 = none
integrator                  = steep
dt                          = 0.01
nsteps                      = 50000
nstlist                     = 10
ns_type                     = grid
rlist                       = 0.9
coulombtype                 = PME
rcoulomb                    = 0.9
vdwtype                     = cut-off
rvdw                        = 0.9
fourierspacing              = 0.12
fourier_nx                  = 0
fourier_ny                  = 0
fourier_nz                  = 0
pme_order                   = 4
ewald_rtol                  = 1e-5
optimize_fft                = yes
emtol                       = 1000.0
emstep                      = 0.01

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Óù½£½­ºþ(½ð±Ò+1): лл 2011-04-13 09:20:29
This is just energy minimization. No high precision is needed.
7Â¥2011-04-12 20:52:30
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memgr(½ð±Ò+2): 2011-04-25 20:41:30
memgr(½ð±Ò+1): 2011-07-13 15:04:05
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2Â¥2011-03-29 09:22:15
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come4c

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ghcacj(½ð±Ò+2): лл 2011-03-29 12:38:34
memgr(½ð±Ò+2): 2011-04-25 20:41:39
memgr(½ð±Ò+2): 2011-04-25 20:41:41
Õâ¸öÖ»ÊǸö½¨ÒéÐÔÖʵ쬲»ÊÇ´íÎó£¬cut-offÔ½´ó½á¹ûÔ½¾«È·£¬µ«¼ÆËãÁ¿Ò²Ô½´ó£¬¶øÇÒ²»Äܳ¬¹ýºÐ×Ó×îСÏ߶ȵÄÒ»°ë£¬Èç¹ûÊDz¢ÐмÆËãΪÁËЧÂʸ߶¼ÉèµÄ½ÏС¡£

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3Â¥2011-03-29 11:04:29
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shengxiang

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ghcacj(½ð±Ò+2): лл 2011-03-29 12:38:45
ÎÒÒ²¾õµÃcut-off²»ÊÇÖÂÃü´íÎó£¬ÒòΪËüµÄÖ»ÊÇÇ£³¶µ½Ò»¸ö¼ÆËãµÄ¾«È·¶ÈµÄÎÊÌ⣬²»¹ýÄã¿ÉÒÔÊÔÊÔ£¬¿´ÌáÊ¾ËÆºõÊÇ¿âÂØÁ¦cut-offµÄÎÊÌâ~~~
4Â¥2011-03-29 11:21:26
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