AMBER Archive (2007)

Subject: Re: AMBER: Unexpected Failure in XLeap

From: David A. Case (case_at_scripps.edu)
Date: Tue Jun 26 2007 - 15:47:30 CDT

On Tue, Jun 26, 2007, Jason Brown wrote:
>
> I am fairly new to the software, and I am working with a new install on new
> Linux machines. I am getting an unexpected error when I try to save the
> parameters in XLeap. I have checked all of the files in each directory
> within leap and they all seem to be the same as on the older computers
> (which run Unix and XLeap works fine on them). I have included the error
> that appears in XLeap:
>
>
> > saveamberparm j 2c9_flpnad_t2md1.top 2c9_flpnad_t2md1.crd
> Checking Unit.
> ERROR: The unperturbed charge of the unit: 0.880130 is not integral.
> WARNING: The unperturbed charge of the unit: 0.880130 is not zero.
>
> -- ignoring the error and warning.
>
> Building topology.
> Building atom parameters.
> For atom: .R<HEM 478>.A<NA 2> Could not find type: NP
> For atom: .R<HEM 478>.A<NC 58> Could not find type: NP
> For atom: .R<HEM 478>.A<ND 72> Could not find type: NP
> Parameter file was not saved.

If you go to the Amber web site, type "Could not find type: NP" into the
search box, and search the Amber archives, the first hit is this one:

    http://amber.ch.ic.ac.uk/archive/200606/0180.html

...dac

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