[AMBER] Setting the cut-off and size of box

From: Pengzhi <zhangpengzhi1988.gmail.com>
Date: Mon, 2 Apr 2012 18:29:00 -0500

Hi,

I have a problem when I use amber10 for MD simulations.

I have a system with PBC. The dimension of the cubic box I use is 900 *
900 * 900. When I set the cut-off to be 450 or slightly less than that,
my system ends up with explosion. I have the error message:

forrtl: severe (174): SIGSEGV, segmentation fault occurred


I can avoid this by setting a smaller cutoff (anything smaller than 360
works). However, if I want to keep as much interactions as possible,
technically what is up limit of the cut-off in amber10 given size of the
box?


Thanks!

Pengzhi

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*We make a living by what we get, but we make a life by what we give.*
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Received on Mon Apr 02 2012 - 17:00:03 PDT
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