Hello,
I have an extremely simple question. I submitted the following input file
into Amber 12 using pmemd.cuda_SPFP.MPI, after it ran I realized there was
a comma missing after the tol variable. However, I did not receive an error
and everything seems to run fine. The variables I placed after the tol
variable seem to register fine as they are correctly named on the output
file, however, I cannot check the proper tol variable because it cuts off
after 5 decimals (i.e. tol = 0.00000). Are commas no longer a
requirement or did I just get lucky? I'm currently running a shorter
version with a comma but haven't noticed any differences.
&cntrl
imin = 0, irest=1, ntx=5,
ntb=1,
ig=-1, ntxo=2,
tol=0.00000001
cut = 8.0,
ntc=2, ntf=2,
ntt=0,
nstlim= 1000000, dt =0.001,
ntpr=1000, ntwx= 1000, ntwr = 1000
/
&ewald
dsum_tol = 0.000001
/
Thanks for your patience, I know it's a very simple question!
--
Sincerely,
Sasha Perkins
Graduate student, Penn State University
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Received on Tue Feb 19 2013 - 08:30:02 PST
