Vitor Hideyoshi
49d509029f
This commit creates and fixes the Dice process: NVT.ter, NPT.ter, NPT.eq Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
22 lines
263 B
Plaintext
22 lines
263 B
Plaintext
# diceplayer
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maxcyc = 3
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opt = NO
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nprocs = 4
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qmprog = g16
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lps = no
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ghosts = no
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altsteps = 20000
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# dice
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ncores = 3
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nmol = 1 50
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dens = 0.75
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nstep = 40000 60000 50000
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isave = 1000
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ljname = phb.ljc
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outname = phb
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randominit = first
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# Gaussian
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level = MP2/aug-cc-pVTZ
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