Control file generated by Py-ChemShell for DL_FIELD 4.5                         
1 * Construct DL_POLY output files
0 * Unuse slot
charmm36_prot * Type of force field require
kcal/mol     * Energy unit: kcal/mol, kJ/mol, eV or default
normal       * Conversion criteria (strict, normal, loose)
1            * Bond type (0=default, 1=harmonic , 2=Morse)
1            * Angle type (0=default, 1=harmonic, 2=harmonic cos)
none         * Include user-defined information. Put "none" or a .udff filename
1            * Verbosity mode: 1 = on, 0 = off
sod1.pdb * Filename for the user's atomic configuration.
none * Output file in PDB. Put "none" if not needed.
0  1.05   g/cm^3   1.9    * Solution Maker: on/off, density, unit, cutoff)
1            * Optimise FIELD output size, if possible? 1=Yes 2=No
2            * Atom display: 1 = DL_FIELD format. 2 = Standard format
2            * Vdw display format: 1 = 12-6 format 2 = LJ format
default      * Epsilon mixing rule (organic FF only) : 1 = geometric 2 = arithmatic or default
default      * Sigma mixing rule (organic FF only) : 1 = geometric 2 = arithmatic or default
1            * Epsilon mixing rule (inorganic FF only) : 1 = geometric 2 = arithmatic
2            * Sigma mixing rule (inorganic FF only) : 1 = geometric 2 = arithmatic
1            * Epsilon mixing rule (between different FF) : 1 = geometric 2 = arithmatic or default
2            * Sigma mixing rule (between different FF) : 1 = geometric 2 = arithmatic or default
0            * Display additional info. for protein 1=Yes 0=No
0            * Freeze atoms? 1=Yes 0=No
0            * Tether atoms? 1=Yes 0=No
0            * Constrain bonds? 1=Yes 0=No
0            * Apply rigid body? 1=Yes 0=No
0            * Periodic condition ? 0=No, other number = type of box
60.0           0.0            0.0            * Cell vector a (x, y, z)
0.0            60.0           0.0            * Cell vector b (x, y, z)
0.0            0.0            60.0           * Cell vector c (x, y, z)
default      * 1-4 scaling for coulombic (put default or x for scaling=x)
default      * 1-4 scaling for vdw (put default or x for scaling=x)
0  300.00    * Include velocity? 1=Yes, 0=No and scaling temperature.
1            * Position solute at origin 1=Yes, 0=No
none  1.6    * Solvate model? "none" or specify solvent and distance criteria.
0  10.0      * Add counter ions? 1=Yes, 0=No, minimum distance from solute
0            * MM energy calculation. 1=Yes, 0=No
10.0         * Cut off for electrostatic energy calculation (angstrom)
20.0         * Cut off for vdw energy calculation (angstrom)


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