enddo
enddo
C
-C Define the SC-p interaction constants
+C Define the SC-p interaction constants and SS bond potentials
C
if (dyn_ss) then
ss_depth=ebr/wsc-0.25*eps(1,1)
C
C Define the constants of the disulfide bridge
C
- ebr=-5.50D0
+c ebr=-5.50D0
c
c Old arbitrary potential - commented out.
c
c energy surface of diethyl disulfide.
c A. Liwo and U. Kozlowska, 11/24/03
c
- D0CM = 3.78d0
- AKCM = 15.1d0
- AKTH = 11.0d0
- AKCT = 12.0d0
- V1SS =-1.08d0
- V2SS = 7.61d0
- V3SS = 13.7d0
+c D0CM = 3.78d0
+c AKCM = 15.1d0
+c AKTH = 11.0d0
+c AKCT = 12.0d0
+c V1SS =-1.08d0
+c V2SS = 7.61d0
+c V3SS = 13.7d0
- if (lprint) then
- write (iout,'(/a)') "Disulfide bridge parameters:"
- write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
- write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
- write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
- write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
- & ' v3ss:',v3ss
- endif
+c if (lprint) then
+c write (iout,'(/a)') "Disulfide bridge parameters:"
+c write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
+c write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
+c write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
+c write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
+c & ' v3ss:',v3ss
+c endif
return
end