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heibeidedong木虫 (正式写手)
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[求助]
关于 fix move command
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IMPORTANT NOTE:As atoms move due to this fix, they will pass thru periodic boundaries and be remapped to the other side of the simulation box, just as they would during normal time integration (e.g. via the fix nve command). It is up to you to decide whether periodic boundaries are appropriate with the kind of atom motion you are prescribing with this fix. IMPORTANT NOTE: As dicsussed below, atoms are moved relative to their initial position at the time the fix is specified. These initial coordinates are stored by the fix in "unwrapped" form, by using the image flags associated with each atom. See the dump custom command for a discussion of "unwrapped" coordinates. See the Atoms section of the read_data command for a discussion of image flags and how they are set for each atom. You can reset the image flags (e.g. to 0) before invoking this fix by using the set image command. 这两段是fix move command 中，自己看几遍都没理解，求解释。 |
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ddll_slsl
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2楼2013-05-13 09:47:37
heibeidedong
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3楼2013-05-13 10:13:59
ddll_slsl
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【答案】应助回帖
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heibeidedong: 金币+7, ★★★很有帮助 2013-05-13 15:21:13
heibeidedong: 金币+7, ★★★很有帮助 2013-05-13 15:21:13
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手册的”dump molfile“里有如下说明： Unwrapped means that if the atom has passed through a periodic boundary one or more times, the value is printed for what the coordinate would be if it had not been wrapped back into the periodic box. 'image flag“, 根据read_dump里的解释， 应该是原子跨越边界的个数。 也就是说， 原子一旦跨越边界，该值就会+/－1. |
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Candyran4楼2013-05-13 13:40:49
heibeidedong
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