Re: [AMBER] Setting PME cutoff in Crystal Simulations

From: David A Case <>
Date: Tue, 5 Jan 2021 08:35:13 -0500

On Tue, Jan 05, 2021, Matthew Guberman-Pfeffer wrote:
>I’m already using a supercell of 16 proteins (each with 71 AA), where 12
>proteins form the promoter, and the central four proteins offer the nice
>statistical sampling you mentioned. I could easily enough make the system
>still larger.

As long as your cell sizes are bigger than about 40 Å in each direction, you
should be fine. I'm thinking now that I made a poor assumption about what
the actual error was that you saw. So you may need to ignore my previous
post, and try to track down more details about the original error.

(When you get the message, also let us know what your cell dimensions are,
just in case.)


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Received on Tue Jan 05 2021 - 06:00:03 PST
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