X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenecalc1.F;h=3a5dbf3ff2506494d43f180aa82bf43a0402eec2;hb=4d4be87fb43102a6a5be442699a953ef327ecbde;hp=fee94cf97cb71bb4a710980dc9fcb35217fbf2d2;hpb=d101c97dea752458d76055fdbae49c26fff03c1f;p=unres.git

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index fee94cf..3a5dbf3 100644
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -228,7 +228,7 @@ c              call intout
           endif
 C          write (iout,*) "Czy tu dochodze"
           potE(iii+1,iparm)=energia(0)
-          do k=1,21
+          do k=1,22
             enetb(k,iii+1,iparm)=energia(k)
           enddo
 #ifdef DEBUG
@@ -744,7 +744,7 @@ c------------------------------------------------------------------------------
       call int_from_cart1(.false.)
       do j=nnt+1,nct
         if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and. 
-     &    (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then
+     &    (vbld(j).lt.2.0d0 .or. vbld(j).gt.6.0d0)) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),
      &      " for conformation",ii
@@ -769,7 +769,7 @@ c------------------------------------------------------------------------------
       do j=nnt,nct
         itj=itype(j)
         if (itype(j).ne.10 .and.itype(j).ne.ntyp1 .and. 
-     &     (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0) then
+     &     (vbld(nres+j)-dsc(iabs(itj))).gt.5.0d0) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j),
      &     " for conformation",ii