bugfix w whamie w parmreadzie

[unres.git] / source / wham / src-M / energy_p_new.F

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index b266ab4..00ed59c 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -1916,6 +1916,11 @@ C 12/26/95 - for the evaluation of multi-body H-bonding interactions
           ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
           ees=ees+eesij
           evdw1=evdw1+evdwij
+c             write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') 
+c     &'evdw1',i,j,evdwij
+c     &,iteli,itelj,aaa,evdw1
+
+              write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
 cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
 cd     &      iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
 cd     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
@@ -2835,9 +2840,9 @@ C Uncomment following three lines for Ca-p interactions
             evdw2_14=evdw2_14+e1+e2
           endif
           evdwij=e1+e2
-          write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
-     &        'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
-     &       bad(itypj,iteli)
+c          write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
+c     &        'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+c     &       bad(itypj,iteli)
           evdw2=evdw2+evdwij
           if (calc_grad) then
 C