Re: [AMBER] Suitability of amber force fields for very low temperature MD simulations?

From: David A Case <>
Date: Thu, 8 Mar 2018 14:10:56 -0500

On Wed, Mar 07, 2018, Carolin Berner wrote:
> I'm new to Amber and I'm trying to figure out if the amber force fields
> are suitable for MD simulations at very low temperatures. As the force
> fields were parametrized for normal conditions, I'm wondering if I
> shouldn't trust their validity in my simulations.

There is no general answer to this question, and even few suggestions,
without knowing more about what types of systems you to studying, what
you hope to learn, what you mean by "very low temperatures", and so on.

Note that straightforward MD simulations at low temperatures (do you
mean < 100K?) are usually not very helpful, since "nothing happens":
everything stays stuck in whatever local minimum you happened to start
in, as you have very little themal energy to move around.

As a force-field related example, water models developed for the liquid
will certainly not work well for ice.

One could go on, but I hope you can see the need for more context to
your question. You should also try to find examples in the literature
of people who have done simulations along the lines you are thinking
of--that might provide clues about how to proceed.


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Received on Thu Mar 08 2018 - 11:30:02 PST
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