[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 900Å *
900Å * 900Å. When I set the cut-off to be 450Å 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 360Å
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 

-- 
*We make a living by what we get, but we make a life by what we give.*
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 02 2012 - 17:00:03 PDT
Custom Search