[AMBER] Hydrogen atom SHAKEH problem

From: sangita kachhap <nckachap.cyf-kr.edu.pl>
Date: Mon, 6 Nov 2017 17:18:15 +0100

Dear All,
I am doing MD calculations of metal ion bounded protein using bonded model
with amber16.
Heating the system using GPU, is showing the following error
"Hydrogen atom 6179 appears to have multiple bonds to atoms 6178 and 6179
which is illegal for SHAKEH.
Exiting due to the presence of inconsistent SHAKEH hydrogen clusters"

While on CPU its running fine.

I have checked the trajectory generated form CPU and its looking fine.

Since my system is big, I have to use GPU. Please suggest how to solve it.

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Received on Mon Nov 06 2017 - 08:30:03 PST
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