Re: [AMBER] bug in respgen ?

From: David A Case <case.biomaps.rutgers.edu>
Date: Wed, 28 Sep 2011 10:11:30 -0400

On Mon, Sep 26, 2011, thomas.fox.boehringer-ingelheim.com wrote:
>
> my problem is not that the RESP manual is not 100% correct - my problem is
> that *respgen* produces RESP input that is not correct.
>
> So, bottom line: respgen produces an input according to the (old version of
> the) manual, but this is simply not what resp expects as input.

We certainly want to correct this, but I'm not a respgen user myself. I'm
cc-ing this Junmei, who may have comments. But some questions: is Francois'
description about when the error occurs (and why) likely to be correct? Could
you (re-)post an input file which illustrates the problem? Do you know what
the correct respgen output should be?

...thanks...dave


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Received on Wed Sep 28 2011 - 07:30:03 PDT
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