Page 420 - Handbook Of Multiphase Flow Assurance

Computer code (Makogon, 1994, 1997) 419

C
C ... H-Bond LJ parameters & cutoffs
DHBoxy = 5.D0
RHBoxy = 2.8D0
DHBhyd = 5.D0
RHBhyd = 0.01D0
Rsqon = 3.5D0*3.5D0
Rsqoff = 4.D0*4.D0
Casqof = (DCOS(222.D0*PI/180.D0))**2
C
C ... assign hydrogen-bond parameters
C
DO 10 J = 1, natom
DHB(J) = 0.D0
RHB(J) = 0.D0
c assign parameters for oxygens not in backbone
notbackbone=1
do i=1,nbackbone
if(monodata(100,i).eq.j)notbackbone=0
end do
IF (iatomtype(j,1).EQ.3.and.notbackbone.eq.1) THEN
DHB(J) = DHBoxy
RHB(J) = RHBoxy
ENDIF
c assign parameters for hydrogens with charge >0.3
IF (iatomtype(j,1).EQ.1.and.atomdata(j,4).gt.0.3D0) THEN
DHB(J) = DHBhyd
RHB(J) = RHBhyd
ENDIF

10 CONTINUE
C
C ... point charges on water atoms
qw(1) = 0.41D0
qw(2) = 0.41D0
qw(3) = -0.82D0
C
RETURN
END
C
C-------------------------------------------------------------------
C
SUBROUTINE SURFCE
IMPLICIT REAL*8(A-H,O-Z)
COMMON /BDIST / xmax, ymax, xmaxh, ymaxh