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SIDE = BIGSIZE * TARGET ! . Calculate the reduction factor. REDUCE = EXP ( - LOG ( BIGSIZE ) / REAL ( NCHANGES, DP ) ) ! . Assign a value to the box size. CALL SYMMETRY_CUBIC_BOX ( SIDE ) ! . Generate coordinates for each molecule. CALL SET_INITIAL_COORDINATES ! . Initialize the random number seed. CALL RANDOM_INITIALIZE (314159) ! . Define the options for the Monte Carlo modules. CALL MONTE_CARLO_ENERGY_OPTIONS ( CUTOFF = 0.45_DP*TARGET, SMOOTH = 0.0_DP ) ! . Do a Monte Carlo simulation (at constant volume). CALL MONTE_CARLO ( 10, 10 * NRESID, VOLUME_FREQUENCY = NVT ,PRESSURE=P,TEMPERATURE=T) ! . Gradually reduce the size of the box to the desired value. DO ICHANGE = 1,NCHANGES ! . Calculate and set the new box length. NEWSIDE = REDUCE * SIDE CALL SYMMETRY_CUBIC_BOX ( NEWSIDE ) ! . Scale the coordinates. CALL SET_INTERMEDIATE_COORDINATES ! . Do a Monte Carlo simulation (at constant volume). CALL MONTE_CARLO ( 10, 10 * NRESID, VOLUME_FREQUENCY = NVT ,PRESSURE=P,TEMPERATURE=T) ! . Reset SIDE. SIDE = NEWSIDE END DO ! . Save ccordinates CALL COORDINATES_WRITE ( "../data/box(CF3)/NVT=(1000 , 973.1 , 310.00)(0).crd" ) CALL PDB_WRITE ( "../data/box(CF3)/NVT=(1000 , 973.1 , 310.00)(0).pdb" ) ! . Do a final MC calculation for a fuller equilibration. CALL MONTE_CARLO ( 200, 100000, PRESSURE=P,TEMPERATURE=T, ACCEPTANCE=ACC, VOLUME_FREQUENCY = NVT) ! . Save the coordinates CALL COORDINATES_WRITE ( 310.00)(1).crd" ) CALL PDB_WRITE ( 310.00)(1).pdb" ) "../data/box(CF3)/NVT=(1000 , 973.1 , "../data/box(CF3)/NVT=(1000 , 973.1 , ! . Deallocate the temporary arrays. DEALLOCATE ( COORDINATES ) ! . Finish up. CALL TIME_PRINT !=========================================================================== ==== CONTAINS !=========================================================================== ==== 149PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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