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C *******************************************************************
C ** THIS FORTRAN CODE IS INTENDED TO ILLUSTRATE POINTS MADE IN **
C ** THE TEXT. TO OUR KNOWLEDGE IT WORKS CORRECTLY. HOWEVER IT IS **
C ** THE RESPONSIBILITY OF THE USER TO TEST IT, IF IT IS USED IN A **
C ** RESEARCH APPLICATION. **
C *******************************************************************
C *******************************************************************
C ** FICHE F .29 **
C ** CONSTANT-TEMPERATURE MOLECULAR DYNAMICS USING CONSTRAINT. **
C *******************************************************************
C *******************************************************************
C ** CONSTANT-TEMPERATURE MOLECULAR DYNAMICS USING CONSTRAINT. **
C ** **
C ** THE METHOD EMPLOYED HERE IS A MODIFICATION OF THE LEAP-FROG **
C ** ALGORITHM (SEE ALSO FICHE F.3). **
C ** **
C ** REFERENCES: **
C ** **
C ** HOOVER, LADD, AND MORAN, PHYS REV LETT 48, 1818, 1982. **
C ** EVANS, J CHEM PHYS 78, 3297, 1983. **
C ** BROWN AND CLARKE, MOL PHYS, 51, 1243, 1984. **
C ** **
C ** ROUTINES SUPPLIED: **
C ** **
C ** SUBROUTINE MOVEA ( DT, M, TEMPER ) **
C ** FIRST PART OF MOVE WITH VELOCITY CONSTRAINTS APPLIED. **
C ** SUBROUTINE MOVEB ( DT ) **
C ** SECOND PART OF MOVE. **
C ** **
C ** PRINCIPAL VARIABLES: **
C ** **
C ** INTEGER N NUMBER OF MOLECULES **
C ** REAL DT TIMESTEP **
C ** REAL M ATOMIC MASS **
C ** REAL TEMPER TEMPERATURE **
C ** REAL CHI SCALING PARAMETER **
C ** REAL RX(N),RY(N),RZ(N) POSITIONS **
C ** REAL VX(N),VY(N),VZ(N) VELOCITIES **
C ** REAL FX(N),FY(N),FZ(N) FORCES **
C ** **
C ** USAGE: **
C ** **
C ** THE FORCE ROUTINE SHOULD BE CALLED FIRST. THEN, WITHIN THE **
C ** MAIN LOOP, MOVEA ADVANCES VELOCITIES WITH THE CONSTRAINT OF **
C ** CONSTANT KINETIC ENERGY APPLIED. AFTER THE ACCUMULATION **
C ** OF THERMODYNAMIC DATA, MOVEB MAKES THE POSITIONAL MOVE TO **
C ** TIME T+DT AND A NEW CALL TO THE FORCE ROUTINE MAY BE MADE. **
C ** THIS COMPLETES A STEP. **
C *******************************************************************
SUBROUTINE MOVEA ( DT, M, TEMPER )
COMMON / BLOCK1 / RX, RY, RZ, VX, VY, VZ, FX, FY, FZ
C *******************************************************************
C ** FIRST PART OF THE CONSTANT TEMPERATURE ALGORITHM. **
C ** **
C ** THE FIRST PART OF THE ALGORITHM ADVANCES VELOCITIES FROM **
C ** T-DT/2 TO T, WITHOUT CONSTRAINT, AND THEN CALCULATES THE **
C ** SCALING FACTOR CHI. THIS IS THEN USED TO PROPERLY ADVANCE **
C ** THE VELOCITIES FROM T-DT/2 TO T+DT/2 WITH CONSTRAINT APPLIED. **
C *******************************************************************
INTEGER N
PARAMETER ( N = 108 )
REAL DT, M, TEMPER
REAL RX(N), RY(N), RZ(N)
REAL VX(N), VY(N), VZ(N)
REAL FX(N), FY(N), FZ(N)
INTEGER I
REAL DT2, CHI, FREE, TEMP, K
REAL VXI, VYI, VZI
C *******************************************************************
FREE = REAL ( ( N - 1 ) * 3 )
DT2 = DT / 2.0
K = 0.0
C ** CALCULATE THE UNCONSTRAINED VELOCITIES AT TIME T **
DO 100 I = 1, N
VXI = VX(I) + DT2 * FX(I) / M
VYI = VY(I) + DT2 * FY(I) / M
VZI = VZ(I) + DT2 * FZ(I) / M
K = K + VXI * VXI + VYI * VYI + VZI * VZI
100 CONTINUE
C ** CALCULATE THE SCALING FACTOR CHI **
TEMP = M * K / FREE
CHI = SQRT ( TEMPER / TEMP )
C ** CALCULATE THE CONSTRAINED VELOCITIES AT TIME T+DT/2 **
DO 200 I = 1, N
VX(I) = VX(I) * ( 2.0 * CHI - 1.0 ) + CHI * DT * FX(I) / M
VY(I) = VY(I) * ( 2.0 * CHI - 1.0 ) + CHI * DT * FY(I) / M
VZ(I) = VZ(I) * ( 2.0 * CHI - 1.0 ) + CHI * DT * FZ(I) / M
200 CONTINUE
RETURN
END
SUBROUTINE MOVEB ( DT )
COMMON / BLOCK1 / RX, RY, RZ, VX, VY, VZ, FX, FY, FZ
C *******************************************************************
C ** SECOND PART OF THE CONSTANT TEMPERATURE ALGORITHM **
C ** **
C ** THIS ADVANCES THE POSITIONS FROM T TO T + DT. **
C *******************************************************************
INTEGER N
PARAMETER ( N = 108 )
REAL DT
REAL RX(N), RY(N), RZ(N)
REAL VX(N), VY(N), VZ(N)
REAL FX(N), FY(N), FZ(N)
INTEGER I
C *******************************************************************
DO 300 I = 1, N
RX(I) = RX(I) + DT * VX(I)
RY(I) = RY(I) + DT * VY(I)
RZ(I) = RZ(I) + DT * VZ(I)
300 CONTINUE
RETURN
END
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