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IO_file_formats
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IO_file_formats
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input.pdb
System Characteristics fmt(a72)
CRYST1 T_x T_y T_z fmt(t10, f6.3, t19, f6.3, t28, f6.3)
WORD 1 MMSymbol residue nr x y z Symbol
WORD 2 . . . . . . .
WORD 3 . . . . . . . fmt(t12,a5,t18,a3,t23,i7,t31,f8.3,t39,f8.3,t47,f8.3,t77,a2)
WORD . . . . . . . .
WORD . . . . . . . .
MASTER
END
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
frames.pdb
System Characteristics fmt(a72)
TITLE system characteristics t= real*8
REMARK THIS IS A SIMULATION BOX not used
CRYST1 T_x T_y T_z
MODEL integer fmt(a4)
ATOM 1 MMSymbol residue nr x y z
ATOM 2 . . . . . .
ATOM 3 . . . . . . fmt(t12,a5,t18,a3,t23,i7,t31,f8.3,t39,f8.3,t47,f8.3)
ATOM . . . . . . .
ATOM . . . . . . .
TER
ENDMDL
REMARK some remark
TITLE system characteristics t= real*8 + delta_t
REMARK THIS IS A SIMULATION BOX not used
CRYST1 T_x T_y T_z
MODEL integer fmt(a4)
ATOM 1 MMSymbol residue nr x y z
ATOM 2 . . . . . .
ATOM 3 . . . . . . fmt(t12,a5,t18,a3,t23,i7,t31,f8.3,t39,f8.3,t47,f8.3)
ATOM . . . . . . .
ATOM . . . . . . .
. . . . . . . .
. . . . . . . .
TER
ENDMDL
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
xyz.dat
N_of_ATOMS
System Characteristics fmt(a72)
T_x T_y T_z
SYMBOL x y z
SYMBOL . . .
SYMBOL . . .
. . . .
. . . .
OR
N_of_ATOMS
System Characteristics fmt(a72)
T_x T_y T_z
Atomic Number x y z
Atomic Number . . .
Atomic Number . . .
. . . . .
. . . . .
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%