From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Mon, 16 Feb 2015 12:36:45 +0000 (+0100)
Subject: poprawka w src_MD
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=502630862fbfb18ba994c72b6291f66b3ca06b03

poprawka w src_MD
---

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index c220540..889bedd 100644
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -149,6 +149,11 @@ c   Obtaining the gamma derivatives from cosine derivative
         endif     	    	      	                	      	    	   	   	   	 
       enddo
 
+      do i=1,nres-1
+       do j=1,3
+        dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
+       enddo
+      enddo
 Calculate derivative of Tauangle
 #ifdef PARINTDER
       do i=itau_start,itau_end
@@ -165,10 +170,10 @@ c the conventional case
         cost=dcos(theta(i))
         cost1=dcos(omicron(2,i-1))
         cosg=dcos(tauangle(1,i))
-        do j=1,3
-        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+C        do j=1,3
+C        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
 cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
-        enddo
+C        enddo
         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0
@@ -313,10 +318,10 @@ c the conventional case
         cost=dcos(omicron(1,i))
         cost1=dcos(omicron(2,i-1))
         cosg=dcos(tauangle(3,i))
-        do j=1,3
-        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+C        do j=1,3
+C        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
 c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
-        enddo
+C        enddo
         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0