changes in shielding

[unres.git] / source / unres / src_MD-M / checkder_p.F

diff --git a/source/unres/src_MD-M/checkder_p.F b/source/unres/src_MD-M/checkder_p.F
index 4ebfd05..270f4cc 100644 (file)
--- a/source/unres/src_MD-M/checkder_p.F
+++ b/source/unres/src_MD-M/checkder_p.F
@@ -14,8 +14,8 @@ C Check the gradient of Cartesian coordinates in internal coordinates.
 * Check the gradient of the virtual-bond and SC vectors in the internal
 * coordinates.
 *    
-      aincr=1.0d-7  
-      aincr2=5.0d-8   
+      aincr=1.5d-7  
+      aincr2=2.5d-8   
       call cartder
       write (iout,'(a)') '**************** dx/dalpha'
       write (iout,'(a)')
@@ -272,8 +272,8 @@ C Check the gradient of the energy in Cartesian coordinates.
       integer uiparm(1)
       double precision urparm(1)
       external fdum
-      r_cut=2.0d0
-      rlambd=0.3d0
+c      r_cut=2.0d0
+c      rlambd=0.3d0
       icg=1
       nf=0
       nfl=0                
@@ -282,7 +282,7 @@ C Check the gradient of the energy in Cartesian coordinates.
 c      call intcartderiv
 c      call checkintcartgrad
       call zerograd
-      aincr=8.0D-6
+      aincr=8.0D-7
       write(iout,*) 'Calling CHECK_ECARTINT.'
       nf=0
       icall=0
@@ -397,6 +397,7 @@ c            write (iout,*) "etot11",etot11," etot12",etot12
 c          write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
          dc(j,i)=ddc(j)-aincr
           call chainbuild_cart
+C          print *,c(j,i)
 c          call int_from_cart1(.false.)
           if (.not.split_ene) then
             call etotal(energia1(0))