LAMMPS£¬Ä£Äâ¸ßѹ»·¾³ÇóÖú
ÇóÖúһϣ¬ÔÚlammps·ÂÕæÖУ¬Ôõô¸øÌåϵģÄâ¸ßѹ»·¾³£¬ÔÚ¸ßθßѹÏÂÄ£Ä⣬¿ÉÒÔÓÃʲôÃüÁ£¿£¿ÇóÖúллÀ²£¬»¹ÓÐfix nvt/nptµÄʱºòζȲ»ÄÜÊÇ0K£¬ÊDz»ÊǾÍÖ»ÄÜÄ£Äâ10KÕâÑùµÄζÈÀ´´úÌæ0K£¿£¿Ð»Ð»À²£¬Ò»µã½ð±Ò·îÉÏ ·µ»ØСľ³æ²é¿´¸ü¶à
½ñÈÕÈÈÌû
×Ô¼º¶¥Ò»Ï ²Å¸ãlammps²»¾Ã£¬ÇóÖúÇ°±²ÃÇ
fix npt ²»¾Í¿ÉÒÔ¸ßθßѹÂ𣬺ÃÏñ²»ÄÜÓÐ0K,0KµÄ»°Ô×ÓûÓÐÔ˶¯ÁË£¬¼ÆËã»ú¾Í²»ÓÃÅÜÁË
ÎÒ×öµÄÊÇÀÉì ÊÔÁËÏÂfix nptÓÃ0barºÍ2500barµÄÓ¦Á¦Ó¦±äÇúÏßÒ»µãÇø±ð¶¼Ã»Óа
£¬
ÔÙ×Ô¼º¶¥Ò»Ï ÓÐûÓÐÇ°±²»Ø´ð°¡
ËÑËÑisimulyÂÛ̳£¬ºÃÏñÓÐÀàËÆÌáÎÊ
You need to study more about MD and LAMMPS.
ллÄãµÄ»Ø´ð £¬¿ÉÒÔ¸ø¸öÕâ¸öÂÛ̳µÄÑûÇëÂëÂð ·Ç³£¸ÐлÀ²