X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fcheckder_p.F;h=e21ff54312525b4c0a9429fedfe5c614e4546437;hb=7d725b031c033d11fea87436fb9dd2a5375e7a08;hp=0539e4825f9b00e33135f03a25b022f77bbccdd1;hpb=149383c65d245f0628668c5c5fa4a1bc76a48839;p=unres.git

diff --git a/source/unres/src_MD-M/checkder_p.F b/source/unres/src_MD-M/checkder_p.F
index 0539e48..e21ff54 100644
--- a/source/unres/src_MD-M/checkder_p.F
+++ b/source/unres/src_MD-M/checkder_p.F
@@ -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                
@@ -281,7 +281,7 @@ 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
@@ -395,6 +395,7 @@ 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))