X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=af921d032cab3807dcb4d5d68e583314e1601982;hb=90a47ba2f9ea5c266c59b225f8505a81d75420d7;hp=b5e93401ddabe4da8958a8002f4f82b3b12c8049;hpb=c178c4bf1edc0f3aa85bc1c3e652b6611a8899e4;p=unres.git

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index b5e9340..af921d0 100644
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -3095,7 +3095,7 @@ c          write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
         endif
 
       enddo
-      estr=0.5d0*AKP*estr
+      estr=0.5d0*AKP*estr+estr1
 c
 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
 c
@@ -4360,7 +4360,8 @@ c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
         if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &       .or. itype(i).eq.21) cycle
+     &       .or. itype(i).eq.21
+     &       .or. itype(i-3).eq.ntyp1) cycle
         if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
@@ -4454,7 +4455,8 @@ c     lprn=.true.
       etors_d=0.0D0
       do i=iphi_start,iphi_end-1
         if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &      .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+     &      .or. itype(i).eq.21 .or. itype(i+1).eq.21
+     &       .or. itype(i-3).eq.ntyp1) cycle
         if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0) 
      &     goto 1215
         itori=itortyp(itype(i-2))