AMBER Archive (2002)

Subject: Re: question on ouput of sander

From: David A. Case (case_at_scripps.edu)
Date: Mon Oct 21 2002 - 13:59:27 CDT

On Mon, Oct 21, 2002, Sichun Yang wrote:

> But I can get all the ouput files but the -x sa.crd and -e sa.en.

You have to set ntwx and ntwe to get output into these files; the default
is not to dump coords and energies there.

>
> By the way, I get an error from the mdinfo file
> Ewald error estimate: 0.1000E+01

You are not running ewald, so this line doesn't mean anything. We need
the fix the program to only output that when PME is activated.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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