Re: [AMBER] simple minimization error of a acetonitrile molecule in water (TIP3P water)

From: David A Case <>
Date: Mon, 28 Jan 2019 07:57:05 -0500

On Fri, Jan 25, 2019, Debarati DasGupta wrote:

>sander -O -i -o allmin.out -p C3N_WAT.prmtop -c C3N_WAT.inpcrd
>-r allmin.rst -x allmin.crd -ref C3N_WAT.inpcrd

It would be good to post the actual files (prmtop, inpcrd and that one would need to reproduce the above problem. You
seem to have provided a bunch of other files, but that just increases
the chances of miscommunication about where the real problem lies.


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Received on Mon Jan 28 2019 - 05:00:04 PST
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