Page 378 - Handbook Of Multiphase Flow Assurance

Computer code (Makogon, 1994, 1997) 377

C output data to files
100 do i=1,nbondfound
write (3,'(2I8)')irawbond(i,1),irawbond(i,2)
end do
do i=1,natom
write (2,'(4F10.5)')(atomdata(i,j),j=1,4)
end do
close (1)
close (2)
close (3)
return
end
C
C-------------------------------------------------------------------
C
SUBROUTINE RUNPAR
IMPLICIT REAL*8(A-H,O-Z)
COMMON /NATOMS/ Norgn, Nwatrs, M1, M2, M3, M4
COMMON /types / iatomtype(1000,2),nbondfound,natom,ngroups,ncall
COMMON /POTPAM/ Casqof,Co,Rsqon,Rsqoff,Rcut,Pi,Tk,Temp
COMMON /NCC / Kacct, Kaccr, Kaccp
COMMON /NRUN / Ncycle,Ndead,Kprint,Kdprnt,Kcyc,Neq
COMMON /PROPTY/ Bmax, Gmax, Rdel
COMMON /STEPS / Deltrn, Delrot, Delpiv, Acctrn, Accrot, Accpiv
COMMON /NHB / nhb(100),nhbpoly,nhbcurr(100)
COMMON /chain / monodata(100,100),monocount(99),nbackbone
COMMON /bonds / ibonddata(1000,4),nbonds(1000)

C
pi = 3.14159265358979d0
Kcyc=0
C ... identify monomer atom that serves as origin for body frame
Norgn=monodata(100,(int(nbackbone/2)+1))
C ... identify atoms whose position vectors will be used
C to monitor the polymerend-to-end distance during the run
M1 =monodata(100,1)
M2 =monodata(100,nbackbone)
C ... temperature & gas constant (kcal/(mol K))
R = 0.001987D0
Print *, ' '
Print *, ' Enter the simulation temperature in K'
Read *, Temp
print *,'input was', temp
Tk = R*Temp
C