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49 lines
802 B
Text
49 lines
802 B
Text
&GLOBAL
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PRINT_LEVEL LOW
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PROJECT loop
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RUN_TYPE md
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&END GLOBAL
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&MOTION
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&MD
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ENSEMBLE NVE
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STEPS 10
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TEMPERATURE 298
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TEMP_TOL 298
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TIMESTEP 2.5
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&END MD
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&END MOTION
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&FORCE_EVAL
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METHOD FIST
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&MM
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&FORCEFIELD
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PARMTYPE CHM
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PARM_FILE_NAME ../sample_pot/loop.pot
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&END FORCEFIELD
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&POISSON
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&EWALD
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ALPHA .36
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EWALD_TYPE ewald
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GMAX 29
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&END EWALD
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&END POISSON
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&PRINT
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&FF_INFO
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SPLINE_INFO
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&END FF_INFO
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&END PRINT
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&END MM
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&SUBSYS
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&CELL
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ABC 30.0 30.0 30.0
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&END CELL
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&TOPOLOGY
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CHARGE_BETA
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CONNECTIVITY UPSF
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CONN_FILE_NAME ../sample_psf/loop.psf
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COORDINATE PDB
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COORD_FILE_NAME ../sample_pdb/loop.pdb
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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