AMBER Archive (2003)

Subject: Re: AMBER: Constant temperature

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Sat Dec 27 2003 - 11:14:00 CST

> 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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