X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fintcartderiv.F;h=5da4fc773be24876a57de325f0958ea12114530f;hb=3dbe5ceeea4b858bc25fa1469237e697c0bf293f;hp=c22054007e6da27e700a4de033e76349bb2e2cd7;hpb=f53d2f56ffdf788a1429ecd19bfb5f3de055204d;p=unres.git

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index c220540..5da4fc7 100644
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -52,7 +52,7 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
 #else
       do i=3,nres
 #endif
-      if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
+      if ((itype(i-1).ne.10).and.(itype(i-1).ne.ntyp1)) then
         cost1=dcos(omicron(1,i))
       	sint1=sqrt(1-cost1*cost1)
         cost2=dcos(omicron(2,i))
@@ -155,7 +155,7 @@ Calculate derivative of Tauangle
 #else
       do i=3,nres
 #endif
-       if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+       if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
 cc dtauangle(j,intertyp,dervityp,residue number)
 cc INTERTYP=1 SC...Ca...Ca..Ca
 c the conventional case
@@ -230,7 +230,7 @@ CC Second case Ca...Ca...Ca...SC
 #else
       do i=4,nres
 #endif
-       if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
+       if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10)) cycle
 c the conventional case
         sint=dsin(omicron(1,i))
         sint1=dsin(theta(i-1))
@@ -305,8 +305,8 @@ CCC third case SC...Ca...Ca...SC
       do i=3,nres
 #endif
 c the conventional case
-      if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
-     &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+      if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
+     &(itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
         sint=dsin(omicron(1,i))
         sint1=dsin(omicron(2,i-1))
         sing=dsin(tauangle(3,i))