Re: [AMBER] RROR: I could not understand line - during US

From: David A Case <>
Date: Wed, 20 Nov 2019 13:46:49 -0500

On Wed, Nov 20, 2019, Fabian Glaser wrote:
>Also to mention that in each stage of the US, I do min, equil and prod,
>and it’s only when I start the prod US that this error happens, the
>equil runs just fine,

Questions to ask yourself: what is the difference between
"equilibration" and "production"? Is the latter not just a
continutation of the former? Any differences might provide a clue to
what is going on.

Also, suppose you continue the "equilibration", but turn off the
umbrella sampling? It's still not clear whether or not any problems you
are seeing are related to umbrella sampling or not.


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Received on Wed Nov 20 2019 - 11:00:01 PST
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