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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(13x, a3, t18, a3, t24, i7, t33, f6.3, t41, f6.3, t49, f6.3)
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(13x, a3, t18, a3, t24, i7, t33, f6.3, t41, f6.3, t49, f6.3)
ATOM . . . . . . .
ATOM . . . . . . .
. . . . . . . .
. . . . . . . .
TER
ENDMDL
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
input.gro
System Characteristics fmt(a72)
N_of_ATOMS
nresid resid MMSymbol 1 X Y Z fmt(i5, a3, a7, i5 , 3f8.4)
. . . 2 . . .
. . . 3 . . .
. . . 4 . . .
. . . 5 . . .
BOX_X BOX_Y BOX_Z
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
poscar.dat
System Characteristics fmt(t1,a72)
real*8
T11 T12 T13
T21 T22 T23
T13 T23 T33
chemical elements
N_of_different_chemical_elements
x y z TorF TorF TorF
. . . . . .
. . . . . .
. . . . . .
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
VASP.trj
System Characteristics fmt(t1,a72)
real*8
T11 T12 T13
T21 T22 T23
T13 T23 T33
chemical elements
N_of_different_chemical_elements
dumb string
x y z fmt(t2,f12.8,t14,f12.8,t26,f12.8)
. . .
. . .
. . .
dummy line
x y z
. . .
. . .
. . .
dummy line
x y z
. . .
. . .
. . .
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
input.xyz
N_of_ATOMS
System Characteristics fmt(a72)
BOX1
BOX2
BOX3
SYMBOL x y z
SYMBOL . . .
SYMBOL . . .
. . . .
. . . .
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
frames.xyz
N_of_ATOMS
System Characteristics fmt(a72)
BOX1
BOX2
BOX3
SYMBOL x y z fmt(a2, f11.6, f11.6, f11.6)
SYMBOL . . .
SYMBOL . . .
. . . .
. . . .
not used
not used
SYMBOL x y z fmt(a2, f11.6, f11.6, f11.6)
SYMBOL . . .
SYMBOL . . .
. . . .
. . . .
not used
not used
SYMBOL x y z fmt(a2, f11.6, f11.6, f11.6)
SYMBOL . . .
SYMBOL . . .
. . . .
. . . .
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
DICE.trj
N_of_ATOMS
T_x T_y T_z fmt(t37, 3f9.4 )
SYMBOL x y z fmt(t4, a2, t10, f10.5, t25, f10.5, t40, f10.5)
SYMBOL . . .
SYMBOL . . .
. . . .
. . . .
not used
not used
SYMBOL x y z fmt(t4, a2, t10, f10.5, t25, f10.5, t40, f10.5)
SYMBOL . . .
SYMBOL . . .
. . . .
. . . .
not used
not used
SYMBOL x y z fmt(t4, a2, t10, f10.5, t25, f10.5, t40, f10.5)
SYMBOL . . .
SYMBOL . . .
. . . .
. . . .