[AMBER] &ewald skinnb=2.0d0 /

From: (wrong string) 涂志萍 <tuzhiping711.gmail.com>
Date: Tue, 2 Jul 2013 10:47:32 +0800

Dear all,
Im using amber12 pmemd.cuda_SPFP( Version 12.3) to run MD simulation to
study the protein folding problem. But the running process is always
terminated soon. There was nothing error in the md2.out. The log.txt
exports: Nonbond cells need to be recalculated, restart simulation from
previous checkpoint with a higher value for skinnb.when I restarted it ,
this happened again after some time.I find the skinnb
default is 2.0 angstrom,but when I added *&ewald skinnb=3.0d0 / *to the
md2.in file,this error didn't happen, How does the skinnb value affect the
motion ?

Any help will be appreciate. Thanks a lot.

Tu Zhiping
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Received on Mon Jul 01 2013 - 20:00:02 PDT
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