> I ran the constant temperature MD at 300K just with minimization
> first and them MD.
This can work ok for small solutes.
> But I have seen that many users first heat their system from 0 to some
> temperature with first run by increasing the temp by say 10K gradually.
This is usually necessary for extended solutes, to avoid
crashing the simulation or distorting the starting structure.
> Please anybody can tell me how did you do this?
See FAQs on equilibration and crashing for discussion, and
demos for examples.
Bill Ross
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Received on Wed Jan 14 2004 - 15:53:12 PST
