Re: LINMIN failure during minimization

From: David A. Case <>
Date: Fri 9 Aug 2002 09:09:09 -0700

On Fri, Aug 09, 2002, Giulio Rastelli wrote:

> I am minimizing a protein+water cap using sander (amber7). I got several
> LINMIN failures, the minimizer
> fails to reduce the gradient and stops after a few steps.

Try setting ntpr=1: that will give you a lot more information, which might
be helpful.

The $AMBERHOME/test/nonper/Run.nonper.min test case is a lot like what
you have. Make sure that the test case works; modify the script to run for
500 steps rather than just 10. (And set ntf=ntc=1). Run the modified
script: you should not see any LINMIN failures. Then you could try to track
down why/how your problem is different from the test case.

If none of this helps, please send your prmtop and coordinate files. We
would need to look into it more.

..good luck...dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Fri Aug 09 2002 - 09:09:09 PDT
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