Dear Prof. Walker,
You say you heat your system up with constant volume to 100K or so at
a very short run (2ps or less) .
However, according to the Amber7 Users's Manual, at page 95 and
page89, it is emphasieze that, it is important to equilibrate the
temperature to sth like the final temperature using constant volume
before NPT MD.
In general, the final temperature is 300 K, if we just heating the
system with with constant volume to 100K , will it bring any problem?
best regards
--
Shulin Zhuang
Chemistry Department
Zhejiang University PRC
shulin.zhuang.gmail.com
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Received on Wed Jun 01 2005 - 02:53:01 PDT
