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WHAM for Lorentzian like constrains fixed - DEBUG OFF
[unres.git]
/
source
/
unres
/
src_MD-M
/
unres.F
diff --git
a/source/unres/src_MD-M/unres.F
b/source/unres/src_MD-M/unres.F
index
537a965
..
ee926b3
100644
(file)
--- a/
source/unres/src_MD-M/unres.F
+++ b/
source/unres/src_MD-M/unres.F
@@
-676,6
+676,7
@@
c---------------------------------------------------------------------------
include 'COMMON.SBRIDGE'
common /srutu/ icall
double precision energy(0:max_ene)
include 'COMMON.SBRIDGE'
common /srutu/ icall
double precision energy(0:max_ene)
+ print *,"A TU?"
c do i=2,nres
c vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
c if (itype(i).ne.10)
c do i=2,nres
c vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
c if (itype(i).ne.10)
@@
-701,10
+702,14
@@
c enddo
totT=1.d0
eq_time=0.0d0
call read_fragments
totT=1.d0
eq_time=0.0d0
call read_fragments
+ print *, "AFTER read fragments"
call chainbuild_cart
call chainbuild_cart
+ print *,"chainbuild_cart"
call cartprint
call cartprint
+ print *,"After cartprint"
call intout
icall=1
call intout
icall=1
+ print *,"before ETOT"
call etotal(energy(0))
etot = energy(0)
call enerprint(energy(0))
call etotal(energy(0))
etot = energy(0)
call enerprint(energy(0))
@@
-712,6
+717,7
@@
c enddo
print *,'icheckgrad=',icheckgrad
goto (10,20,30) icheckgrad
10 call check_ecartint
print *,'icheckgrad=',icheckgrad
goto (10,20,30) icheckgrad
10 call check_ecartint
+ call check_ecartint
return
20 call check_cartgrad
return
return
20 call check_cartgrad
return