dyn ss examples

[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 3001a22..98c5191 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -1589,6 +1589,7 @@ C
             IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
               call dyn_ssbond_ene(i,j,evdwij)
               evdw=evdw+evdwij
+              write(iout,*) 'dyn_ssbond_ene ',evdwij
             ELSE
             ind=ind+1
             itypj=itype(j)
@@ -4257,8 +4258,8 @@ C
       include 'COMMON.IOUNITS'
       dimension ggg(3)
       ehpb=0.0D0
-      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
-      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
@@ -4280,7 +4281,7 @@ C    distance and angle dependent SS bond potential.
         if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
-          write (iout,*) "eij",eij
+c          write (iout,*) "eij",eij
         else if (ii.gt.nres .and. jj.gt.nres) then
 c Restraints from contact prediction
           dd=dist(ii,jj)