AMBER Archive (2004)

Subject: Re: AMBER: Deeper problem with the energetics of the system

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On Fri, Jun 18, 2004, nlxc wrote:

> -- restrain
> 5000.0

Try reducing the above by about three orders of magnitude (e.g. to 5-10).

>
> But I always got the following error after even the first round of MD
>
> vlimit exceeded for step 2; vmax = 36.0015791

> If I removed the restrain to allow all atoms to move, the MD is able to run
> without any problem. But I can't afford to run MD for the whole protein.

The calculation is no cheaper with the restraints or without them.

...dac

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• Next message: Sivanesan Dakshanamurthy: "AMBER: Could not assign parameters"
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• In reply to: nlxc: "AMBER: Deeper problem with the energetics of the system"
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