Hi All,
I try to use the teraGrid Ranger tool for MD survey of a torsion angle.
With the following input file, the file chi_vs_t_MD is created but remains empty.
When I use the same input file on TeraGrid's Queen Bee resource script work perfectly and the chi_vs_t_MD is created and being updated.
Any ideas?
-----------------------------------------------------------------------------
umbrella sampling of the torsion angle C-C-O3'-H
500000 production md . 0.001ps, constant pressure, at 310K for 500ps,
9 cut, no constr.
&cntrl
ntx = 5, irest = 1, ntpr = 100, ntwx = 500, ntwr = 500,
ntf = 2, ntb = 2, cut = 9.0,
nstlim = 500000, nscm = 500, dt = 0.001,
temp0 = 310.0, tempi = 310.0,
ntt = 1, tautp = 4.0,
ntp = 1,
ntc = 2,
nmropt=1,
/
&wt type='DUMPFREQ', istep1=10 /
&wt type='END' /
DISANG=chi.RST
DUMPAVE=chi_vs_t_MD
&end
-----------------------------------------------------------------------------
Thanks,
Lee
**********************
Lee Lior M.Sc
PhD student
Chemistry Department
New York University
lee.lior.nyu.edu
**********************
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Received on Thu Apr 01 2010 - 21:30:02 PDT
