AMBER Archive (2008)

Subject: Re: AMBER: temperature error in md calculation

From: David A. Case (
Date: Wed Nov 05 2008 - 08:10:41 CST

On Wed, Nov 05, 2008, Catein Catherine wrote:

> ....Restarted due to Linmin failure...
> ***Repeated Linmin Failure***

This is very common, and may or may not indicate real problems. Check out the
archives for a discussion, and look to see if your energy and gradient have
moved to appropriate values -- e.g. how many steps of minimization were

> However, the temperature rise significantly during the md simulation
> NSTEP=0, TEMP(K)=308.74
> NSTEP=100, TEMP(K)=1317.96
> NSTEP=200, TEMP(K)=2242.74

This generally indicates some problems with the energy function or the
starting point. If you look at the potential energy, you will probably see
that it is going way down (more negative) during this initial period, and you
will need to find out why.

...good luck...dac

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