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ÒÔÏÂÊÇÔÚÔËÐж¯Á¦Ñ§Ê±³öÏֵĴíÎó DD cell 0 0 0 could only obtain 210 of the 211 atoms that are connected via constraints from the neighboring cells. This probably means your constraint lengths are too long compared to the domain decomposition cell size. Decrease the number of domain decomposition grid cells or lincs-order or use the -rcon option of mdrun ²»ÊǺÜÃ÷°×£¬Çó¸ßÊÖÖ¸½Ì¡£Èç¹ûÓÃ-rconÃüÁîÓÖ¸ÃÈçºÎÓÃÄØ£¿±¾ÈËˮƽÓÐÏÞ£¬Íû¸÷λ²»Áߴͽ̡£¸Ðл£¡ |
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dubo
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ghcacj(½ð±Ò+3): лл 2011-08-29 18:18:03
lucky560(½ð±Ò+2): лл 2011-08-30 08:38:06
ghcacj(½ð±Ò+3): лл 2011-08-29 18:18:03
lucky560(½ð±Ò+2): лл 2011-08-30 08:38:06
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Õâ˵µÄ±È½ÏÇå³þÁËDecrease the number of domain decomposition grid cells or lincs-order or use the -rcon option of mdrun ²»¹ý£¬ÄãÒ²¿ÉÒÔÓà -pd ÊÔÊÔ£¬±ðÓà -dd |
2Â¥2011-08-28 23:00:08
lucky560
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3Â¥2011-08-30 08:39:11














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