working cluster for nano parameters

[unres.git] / source / wham / src-M / enecalc1.F

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index a5d25b3..0e3da33 100644 (file)
--- 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=1,22
+          do k=1,max_ene
             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