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[unres.git]
/
source
/
unres
/
src_MD
/
checkder_p.F
diff --git
a/source/unres/src_MD/checkder_p.F
b/source/unres/src_MD/checkder_p.F
index
4d0379e
..
fc11c2e
100644
(file)
--- a/
source/unres/src_MD/checkder_p.F
+++ b/
source/unres/src_MD/checkder_p.F
@@
-284,7
+284,7
@@
C Check the gradient of the energy in Cartesian coordinates.
c call intcartderiv
c call checkintcartgrad
call zerograd
c call intcartderiv
c call checkintcartgrad
call zerograd
- aincr=1.0D-5
+ aincr=1.0D-4
write(iout,*) 'Calling CHECK_ECARTINT.'
nf=0
icall=0
write(iout,*) 'Calling CHECK_ECARTINT.'
nf=0
icall=0
@@
-534,11
+534,14
@@
c-------------------------------------------------------------------------
tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
omicron(1,i)=alpha(i-2,i-1,i-1+nres)
omicron(2,i)=alpha(i-1+nres,i-1,i)
tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
omicron(1,i)=alpha(i-2,i-1,i-1+nres)
omicron(2,i)=alpha(i-1+nres,i-1,i)
+C print *,i,omicron(1,i),omicron(2,i)
endif
if (itype(i).ne.10) then
tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
endif
endif
endif
if (itype(i).ne.10) then
tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
endif
endif
+c write (2,*) "i",i,tauangle(1,i+1),tauangle(2,i+1),
+c & omicron(1,i),omicron(2,i)
omeg(i)=beta(nres+i,i,maxres2,i+1)
alph(i)=alpha(nres+i,i,maxres2)
theta(i+1)=alpha(i-1,i,i+1)
omeg(i)=beta(nres+i,i,maxres2,i+1)
alph(i)=alpha(nres+i,i,maxres2)
theta(i+1)=alpha(i-1,i,i+1)