Dear Prof. Duan and Prof. Ross,
I know, for this MD, I should check out whether there exists the
sampling problem. Therefor, according to your constructive advice, I
plan to do another two NPT using the restrt file generated by the
former NVT MD .
I will choose two ig value, one( such as 500) is lower than the
default value(71277), and one is much larger , such as 200,000. The
tempi = 300K. Are the two ig value ok?
Best regard!
shulin
--
Shulin Zhuang
Chemistry Department
Zhejiang University PRC
shulin.zhuang.gmail.com
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Received on Mon May 30 2005 - 15:53:00 PDT
