Re: [AMBER] Calculation of Entropy using MMPBSA AMBER 18

From: David A Case <>
Date: Thu, 14 Feb 2019 09:04:58 -0500

On Thu, Feb 14, 2019, DHEERAJ CHITARA wrote:
>I am facing error while calculating entropy of frame.
>*Internal Error: from dspev: The algorithm failed to converge.*
>*1967 off-diagonal elements of an intermediate tridiagonal form*
>*did not converge to zero.*

How many atoms are in your system? I'm not sure I've ever seen a
diagonalization fail to converge. Does this happen on all snapshots, or
just on one (or a few) of them?


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Received on Thu Feb 14 2019 - 06:30:03 PST
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