numerical gradient delta 10e-4

[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 6f9ca70..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
-      aincr=1.0D-5
+      aincr=1.0D-4
       write(iout,*) 'Calling CHECK_ECARTINT.'
       nf=0
       icall=0
@@ -534,6 +534,7 @@ 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)