径向分布函数g(r)代表了球壳内的平均数密度
为离中心分子距离为r,体积为 的球壳内的瞬时分子数。
具体参见李如生,《平衡和非平衡统计力学》科学出版社:1995
CODE:
SUBROUTINE GR(NSWITCH)
IMPLICIT DOUBLE PRECISION(A-H,O-Z)
PARAMETER(NM=40000,PI=3.141592653589793D0,NHIS=100)
COMMON/LCS/X0(3,-2:2*NM),X(3,-2:2*NM,5),XIN(3,-2:2*NM),
$XX0(3,-2:2*NM),XX(3,-2:2*NM,5),XXIN(3,-2:2*NM)
COMMON/MOLEC/LPBC(3),MOLSP,MOLSA,NBX,NBY,NBZ,NPLA,LPBCSM,NC,NN,MC
COMMON/WALLS/HI(3,3),G(3,3),DH,AREA,VOLUME,SCM(3)
COMMON/PBCS/HALF,PBCX,PBCY,PBCZ
COMMON/GR_VAR/ NGR
DIMENSION H(3,3),GG(0:NHIS),R(0:NHIS)
EQUIVALENCE(X0(1,-2),H(1,1))
C *****************************************************************
C 如何确定分子数密度:DEN_IDEAL
C 取分子总数作为模拟盒中的数密度,可保证采样分子总数=总分子数?
C====================================================================
C N1=MOLSP+1
C N2=MOLSP+NC
DEN_IDEAL=MOLSP
G11=G(1,1)
G22=G(2,2)
G33=G(3,3)
G12D=G(1,2)+G(2,1)
G13D=G(1,3)+G(3,1)
G23D=G(2,3)+G(3,2)
IF(NSWITCH.EQ.0)THEN
NGR=0
DELR=HALF/NHIS
DO I=1,NHIS
GG(I)=0.D0
R(I)=0.D0
ENDDO
ELSE IF(NSWITCH.EQ.1)THEN
NGR=NGR+1
DO I=1,MOLSP-1
DO J=I+1,MOLSP
C=================================
IMPLICIT DOUBLE PRECISION(A-H,O-Z)
PARAMETER(NM=40000,PI=3.141592653589793D0,NHIS=100)
COMMON/LCS/X0(3,-2:2*NM),X(3,-2:2*NM,5),XIN(3,-2:2*NM),
$XX0(3,-2:2*NM),XX(3,-2:2*NM,5),XXIN(3,-2:2*NM)
COMMON/MOLEC/LPBC(3),MOLSP,MOLSA,NBX,NBY,NBZ,NPLA,LPBCSM,NC,NN,MC
COMMON/WALLS/HI(3,3),G(3,3),DH,AREA,VOLUME,SCM(3)
COMMON/PBCS/HALF,PBCX,PBCY,PBCZ
COMMON/GR_VAR/ NGR
DIMENSION H(3,3),GG(0:NHIS),R(0:NHIS)
EQUIVALENCE(X0(1,-2),H(1,1))
C *****************************************************************
C 如何确定分子数密度:DEN_IDEAL
C 取分子总数作为模拟盒中的数密度,可保证采样分子总数=总分子数?
C====================================================================
C N1=MOLSP+1
C N2=MOLSP+NC
DEN_IDEAL=MOLSP
G11=G(1,1)
G22=G(2,2)
G33=G(3,3)
G12D=G(1,2)+G(2,1)
G13D=G(1,3)+G(3,1)
G23D=G(2,3)+G(3,2)
IF(NSWITCH.EQ.0)THEN
NGR=0
DELR=HALF/NHIS
DO I=1,NHIS
GG(I)=0.D0
R(I)=0.D0
ENDDO
ELSE IF(NSWITCH.EQ.1)THEN
NGR=NGR+1
DO I=1,MOLSP-1
DO J=I+1,MOLSP
C=================================