32 lines
1.0 KiB
Plaintext
32 lines
1.0 KiB
Plaintext
integrator = INTEGRATOR
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dt = 0.001
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nsteps = NSTEPS
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nstcomm = 10
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nstlog = NLOG
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nstcalcenergy = 10
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nstenergy = NENERGY
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nstxout-compressed = NSTXOUT
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compressed-x-precision = 1000
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energygrps = system
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rlist = 1.2
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nstlist = 10
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coulombtype = pme
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rcoulomb = 1.2
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coulomb-modifier = potential-shift-verlet
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vdwtype = pme
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rvdw = 1.2
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vdw-modifier = potential-shift-verlet
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fourierspacing = 0.144
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tcoupl = v-rescale
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tau_t = TAUT
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gen_vel = yes
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gen_temp = TEMP
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ref_t = TEMP
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tc-grps = system
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pcoupl = PCOUPL
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tau_p = TAUP
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ref_p = PRESSURE
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compressibility = 4.5e-5
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nstpcouple = 10
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nsttcouple = 10
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