Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / source / unres / src_MD / energy_p_new_barrier.F

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 2557051..d2cea5f 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -4259,8 +4259,8 @@ C
       include 'COMMON.IOUNITS'
       dimension ggg(3)
       ehpb=0.0D0
-cd      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
-cd      write(iout,*)'link_start=',link_start,' link_end=',link_end
+c      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
+c      write(iout,*)'link_start=',link_start,' link_end=',link_end
       if (link_end.eq.0) return
       do i=link_start,link_end
 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
@@ -4288,7 +4288,6 @@ C 15/02/13 CC dynamic SSbond - additional check
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
          endif
-cd          write (iout,*) "eij",eij
         else if (ii.gt.nres .and. jj.gt.nres) then
 c Restraints from contact prediction
           dd=dist(ii,jj)
@@ -4428,6 +4427,7 @@ c      dscj_inv=dsc_inv(itypj)
       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
      &  +akct*deltad*deltat12+ebr
      &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
+     &  +ss_depth
 c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
 c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
 c     &  " deltat12",deltat12," eij",eij