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zmienionwe zostaly i zostal chyba tylko int to cart deriv
[unres.git]
/
source
/
unres
/
src_MD
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD/energy_p_new_barrier.F
b/source/unres/src_MD/energy_p_new_barrier.F
index
23449da
..
f53a75f
100644
(file)
--- a/
source/unres/src_MD/energy_p_new_barrier.F
+++ b/
source/unres/src_MD/energy_p_new_barrier.F
@@
-5867,7
+5867,7
@@
C Set lprn=.true. for debugging
c lprn=.true.
c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
esccor=0.0D0
c lprn=.true.
c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
esccor=0.0D0
- do i=iphi_start,iphi_end
+ do i=iphi_start-1,iphi_end+1
esccor_ii=0.0D0
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
esccor_ii=0.0D0
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
@@
-5889,6
+5889,8
@@
c 3 = SC...Ca...Ca...SC
& (itype(i-1).eq.10))
& .or. ((intertyp.eq.1).and.(itype(i-2).ne.10))
& .or. ((intertyp.eq.2).and.(itype(i-1).ne.10))) cycle
& (itype(i-1).eq.10))
& .or. ((intertyp.eq.1).and.(itype(i-2).ne.10))
& .or. ((intertyp.eq.2).and.(itype(i-1).ne.10))) cycle
+ if ((intertyp.eq.2).and.(i.eq.iphi_start-1)) cycle
+ if ((intertyp.eq.1).and.(i.eq.iphi_end+1)) cycle
do j=1,nterm_sccor(isccori,isccori1)
v1ij=v1sccor(j,intertyp,isccori,isccori1)
v2ij=v2sccor(j,intertyp,isccori,isccori1)
do j=1,nterm_sccor(isccori,isccori1)
v1ij=v1sccor(j,intertyp,isccori,isccori1)
v2ij=v2sccor(j,intertyp,isccori,isccori1)