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58 lines
922 B
Text
58 lines
922 B
Text
start sdm_rtdb
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geometry units angstrom
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S -3.45591e-17 -0.798199 5.88235e-10
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C -1.35235 0.383977 0.00277221
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H -1.33839 1.01926 -0.878994
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H -1.32825 1.02688 0.879880
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H -2.29241 -0.158055 0.0108906
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C 1.35235 0.383977 -0.00277221
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H 1.33839 1.01926 0.878994
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H 1.32825 1.02688 -0.879880
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H 2.29241 -0.158055 -0.0108906
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end
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prepare
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system sdm_em
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solvate
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end
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task prepare
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md
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sd 100
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end
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task md optimize
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prepare
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system sdm_em
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read sdm_em.qrs
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write sdm_em.pdb
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solvate
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write sdm_em2.rst
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end
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task prepare
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md
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system sdm_em2
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sd 100
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end
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task md optimize
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task shell "cp sdm_em2.qrs sdm_md.rst"
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md
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system sdm_md
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equil 0 data 1000 step 0.001
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isotherm 25.0 trelax 0.1 0.1
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isobar
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cutoff short 0.9 long 1.0
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update pairs 5 long 5
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record coord 10 prop 10
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print step 50 stat 500
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end
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task md dynamics
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