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[GEOMS]
numberOfGeometries numberOfLabels
nameLabel1 UnitLabel1 nValue1 /* Example : (Dipole D 3) or (Energy eV 1)*/
nameLabel2 UnitLabel2 nValue2 /* (Dipole D 3) or (Energy eV 1)*/
.....
.....
Value1_1 Value1_2 .... /* begin geometry number 1 */
Value2_1 Value2_2 .... /* nValue2 values */
....
....
numberOfAtomsBygeometry1
Symbol1 MMType1 PDBType1 ResiduName1 ResidueNumber1 Charge1 Layer1 X1 Y1 Z1 VX1 VY1 VZ1 /* Ang, Layer = 0, 1, or 2 (HIGHT MEDIUM LOWER), VX1 VY1 VZ1 are optionals */
Symbol2 MMType2 PDBType2 ResiduName2 ResidueNumber2 Charge2 Layer2 X2 Y2 Z2 VX2 VY2 VZ2
....
....
....
Value1 .... /* begin geometry number 2 */
Value2 ....
....
....
numberOfAtomsBygeometry1
Symbol1 MMType1 PDBType1 ResiduName1 ResidueNumber1 Charge1 Layer1 X1 Y1 Z1 VX1 VY1 VZ1 /* ResiduNumber = 1,2, ...., X, Y and Z in Ang, Layer = 0, 1, or 2 (HIGHT MEDIUM
LOWER)
Symbol2 MMType2 PDBType2 ResiduName2 ResidueNumber2 Charge2 Layer2 X2 Y2 Z2 VX2 VY2 VZ2
....
....
....
......
......
[MD]
numberOfGeometries
nAtoms time(fs) TotalEnery(Kcal/mol) Kinetic Potential /* begin geometry number 1 */
Symbol1 X1 Y1 Z1 VX1 VY1 VZ1 Charge1 mmType1 pdbType1 residueName1 residueNumber1 /*Coord in Ang, Velocity in AKMA */
Symbol2 X2 Y2 Z2 VX2 VY2 VZ2 Charge2 mmType2 pdbType2 residueName2
.....
.....
nAtoms time(fs) TotalEnery(Kcal/mol) Kinetic Potential /* begin geometry number 2 */
Symbol1 X1 Y1 Z1 VX1 VY1 VZ1 Charge1 mmType1 pdbType1 residueName1 residueNumber1 /*Coord in Ang, Velocity in AKMA */
Symbol2 X2 Y2 Z2 VX2 VY2 VZ2 Charge2 mmType2 pdbType2 residueName2
.....
.....
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