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zmienionwe zostaly i zostal chyba tylko int to cart deriv
[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
c7cf95c
..
d029e18
100644
(file)
--- a/
source/unres/src_MD/intcartderiv.F
+++ b/
source/unres/src_MD/intcartderiv.F
@@
-149,10
+149,11
@@
c Obtaining the gamma derivatives from cosine derivative
Calculate derivative of Tauangle
#ifdef PARINTDER
Calculate derivative of Tauangle
#ifdef PARINTDER
- do i=iphi1_start,iphi1_end
+ do i=iphi1_start-1,iphi1_end
#else
#else
- do i=4,nres
+ do i=3,nres
#endif
#endif
+cc dtauangle(j,intertyp,dervityp,residue number)
cc INTERTYP=1 SC...Ca...Ca..Ca
c the conventional case
sint=dsin(theta(i))
cc INTERTYP=1 SC...Ca...Ca..Ca
c the conventional case
sint=dsin(theta(i))
@@
-285,9
+286,9
@@
c Obtaining the gamma derivatives from cosine derivative
CCC third case SC...Ca...Ca...SC
#ifdef PARINTDER
CCC third case SC...Ca...Ca...SC
#ifdef PARINTDER
- do i=iphi1_start,iphi1_end
+ do i=iphi1_start-1,iphi1_end
#else
#else
- do i=4,nres
+ do i=3,nres
#endif
c the conventional case
sint=dsin(omicron(1,i))
#endif
c the conventional case
sint=dsin(omicron(1,i))