Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / source / wham / src / make_ensemble1.F

diff --git a/source/wham/src/make_ensemble1.F b/source/wham/src/make_ensemble1.F
index 5d7b750..e9c0754 100644 (file)
--- a/source/wham/src/make_ensemble1.F
+++ b/source/wham/src/make_ensemble1.F
@@ -166,7 +166,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
      &      +wvdwpp*evdw1
      &      +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &      +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &      +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &      +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &      +ft(2)*wturn3*eello_turn3
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
@@ -176,7 +176,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
      &      +ft(1)*welec*(ees+evdw1)
      &      +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &      +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &      +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &      +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &      +ft(2)*wturn3*eello_turn3
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
@@ -188,7 +188,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &        beta_h(ib,iparm)*etot-entfac(i)
             potE(i,iparm)=etot
 #ifdef DEBUG
-            write (iout,*) i,indstart(me)+i-1,ib,
+            write (iout,*) 'EEE',i,indstart(me)+i-1,ib,
      &       1.0d0/(1.987d-3*beta_h(ib,iparm)),potE(i,iparm),
      &       -entfac(i),Fdimless(i)
 #endif
@@ -336,7 +336,15 @@ c          write (iout,*) "qfree",qfree
             enddo
             eini=fdimless(i)
             call pdbout(iperm(i),temper,eini,enepot(i),efree,rmsdev)
+cc          if (temper.eq.300.0d0) then
+cc          write(iout,*) 'Gral i=',iperm(i) ,eini,enepot(i),efree
+cc          flush(iout)
+cc          endif
           enddo
+cc          if (temper.eq.300.0d0) then
+cc          write(iout,*) 'Gral i=',i ,eini,enepot(i),efree
+cc          flush(iout)
+cc          endif
 #ifdef MPI
           endif
 #endif