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the first version of READ2SIGMA - the same domains in all *sco files,
[unres.git]
/
source
/
unres
/
src_MD
/
intcartderiv.F
diff --git
a/source/unres/src_MD/intcartderiv.F
b/source/unres/src_MD/intcartderiv.F
index
c220540
..
889bedd
100644
(file)
--- 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
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
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))
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"
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
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))
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)
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
scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
fac0=1.0d0/(sint1*sint)
fac1=cost*fac0