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wham and cluster_wham Adam's new constr_dist multichain
[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
0539e48
..
e21ff54
100644
(file)
--- 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
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
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
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
@@
-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 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))
c call int_from_cart1(.false.)
if (.not.split_ene) then
call etotal(energia1(0))