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Acetone: Coordinate File<br />
File: <br />
ACET<br />
acetone.rst<br />
10 NATOM,TIME (I5,5E15.7) <br />
O 3.5369136 1.4228577 -0.0000019 C 3.9514241 0.7083417 -0.8923606<br />
C 3.1046075 -0.4091605 -1.4792938 H 2.9613371 -0.2564607 -2.5551062<br />
H 3.6104655 -1.3742500 -1.3612860 H 2.1359290 -0.4389819 -0.9804223<br />
C 5.3408964 0.8879357 -1.4792794 H 5.2805369 1.0887746 -2.5550287<br />
H 5.8482060 1.7136823 -0.9804012 H 5.9284698 -0.0297019 -1.3613192<br />
X,Y,Z : coordinates : FORMAT(6F12.7) (X(i), Y(i), Z(i), i = 1,NATOM) <br />
IF dynamics<br />
FORMAT(6F12.7) (VX(i), VY(i), VZ(i), i = 1,NATOM)<br />
VX,VY,VZ : velocities (units: Angstroms per 1/20.455 ps)<br />
IF constant pressure (in 4.1, also constant volume)<br />
FORMAT(6F12.7)<br />
BOX(1), BOX(2), BOX(3) BOX : size of the periodic box<br />
• the informa4on from the topology and the coordinate files need to be <br />
combined to describe the system.
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