Re: Fixing atoms while equilibration

From: Kenno Vanommeslaeghe (
Date: Mon Sep 01 2014 - 10:52:07 CDT

On 09/01/2014 09:07 AM, Siva Dasetty wrote:
> So, does that mean this value I am seeing is equal to infinity in NAMD?

Does it matter? Formally, you have a zero divided by zero, which is
undefined, so depending on how the code is written, anything can be
expected, and nothing is relevant.

I find it a bit funny that the minimizer in NAMD outputs a temperature at
all. I'm sure there's a good reason for it (code modularity comes to
mind), but it's funny from a physical POV, that's all.

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