Re: [AMBER] box size

From: Qinghua Liao <>
Date: Sat, 2 Jun 2018 14:46:33 +0200

Dear David,

Thanks a lot for your detailed information.
> For all of these, remember that the initial box size will change as you
> do NPT equilibration, which is required to get a good description of the
> water environment. So you might want to think about whether the need
> for a specific box size is really crucial.
I was also thinking the same as normally I use NPT for the simulations.
I was trying to use a specific water box because I am trying to define some
collective variables which are periodic. Maybe I should try NVT or set
walls on the defined
collective variables.

Thanks so much!

All the best,

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Received on Sat Jun 02 2018 - 06:00:04 PDT
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