Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1

[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..08b7a32 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
-      aincr=1.0D-5
+      aincr=1.0D-6
       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)
+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
+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)