AMBER Archive (2004)

Subject: Re: AMBER: questions about NMODE

From: David A. Case (case_at_scripps.edu)
Date: Wed Apr 28 2004 - 19:21:41 CDT

On Wed, Apr 28, 2004, xhu1_at_memphis.edu wrote:

> Thanks again, Dr. Case! But I still got the same error message:
>
> Root-mean-square gradient of input coords is 2.10789907
> This is greater than the requested maximum: 1.E-05

seems very large...are you using an unformatted coordinate file? You
should examine each piece of the energy from the last step in sander and
the nmode output to see if you can figure out what is going on.

...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
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