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.
Yours
Tu Zhiping
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 01 2013 - 20:00:02 PDT
