hello everyone
How to control the velocity of raising temprature? When I tell
"sander" the velocity of raising temprature, for example : temprature
increase 50K every 5ps, but it didn't follow my command ,especially
the temprature can't raise to my expect temprature in the previous set
times (ps).
When I didn't set the velocity of raising tempratue, the system can
dramatically from 0K raise to 300K at 14ps. Does this method bring
unreal changes of protein conformation?
So I wonder how to control the velocity of raising temprature,
what's the best one?
In additon, a smaller restraint force is added on the protein in
amber tutorial. Is this restraint force neccessary? If neccessary ,
how about hold this smaller force only onto the Ca backbone atom?
Thanks in advance
--
Na Zhang
Chemistry Department
Zhejiang University PRC
xbcdnana.gmail.com
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Received on Mon Nov 21 2005 - 09:53:00 PST
