Re: [AMBER] LEaP and PARMSETs

From: David A Case <david.case.rutgers.edu>
Date: Fri, 30 Sep 2016 07:57:06 -0400

On Thu, Aug 18, 2016, Aronica, Pietro wrote:
>
> I discovered that if you use the check command on a unit which has some
> parameters missing, these parameters can be outputted to a parmset
> (check _unit_ _parmset_). I have tried this and it does say that the
> missing parameters have been saved.

It doesn't actually create values for missing parameters, as far as I know.

>
> However, when attempting to see or save the parmset, no command seems to work.

Probably bit rot. I've been using LEaP for 25 years, and I never knew this
command option existed....

The usual way to create frcmod files, included "templates" with empty spaces
for missing parameters, is to use the parmchk2 program.

....regards....dac

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Received on Fri Sep 30 2016 - 05:00:03 PDT
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