correction of gen_rand_conf and preminim

diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
index 032dd7d..9540d68 100644 (file)
--- a/source/unres/CMakeLists.txt
+++ b/source/unres/CMakeLists.txt
@@ -72,7 +72,7 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set (CMAKE_Fortran_FLAGS_RELEASE " ")
   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g ")
 #  set(FFLAGS0 "-fpp -c -O3 -ip " ) 
-  set(FFLAGS0 "-O3 -ip -fpp  -heap-arrays" ) 
+  set(FFLAGS0 "-CB -g -ip -fpp  -heap-arrays" ) 
 #  set(FFLAGS0 "-O0 -CB -CA -g" )
   set(FFLAGS1 "-fpp -c -O " ) 
   set(FFLAGS2 "-fpp -c -g -CA -CB ")

diff --git a/source/unres/MD.F90 b/source/unres/MD.F90
index 0acdaf7..a3451ec 100644 (file)
--- a/source/unres/MD.F90
+++ b/source/unres/MD.F90
@@ -2513,8 +2513,10 @@
           if (overlapsc) then 
            print *, 'Calling OVERLAP_SC'
            call overlap_sc(fail)
+           print *,'after OVERLAP'
           endif 
           if (searchsc) then 
+           print *,'call SC_MOVE'
            call sc_move(2,nres-1,10,1d10,nft_sc,etot)
            print *,'SC_move',nft_sc,etot
            if(me.eq.king.or..not.out1file) &

diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90
index 4a96b0f..70b6218 100644 (file)
--- a/source/unres/geometry.F90
+++ b/source/unres/geometry.F90
@@ -1409,7 +1409,7 @@
         do ires=1,ioverlap_last 
           i=ioverlap(ires)
           iti=iabs(itype(i,1))
-          if (iti.ne.10) then
+          if ((iti.ne.10).and.(molnum(i).ne.5).and.(iti.ne.ntyp1)) then
             nsi=0
             fail=.true.
             do while (fail.and.nsi.le.maxsi)
@@ -1476,6 +1476,8 @@
       ind=0
       do i=iatsc_s,iatsc_e
         if (itype(i,molnum(i)).eq.ntyp1_molec(molnum(i))) cycle
+        if (molnum(i).eq.5) print *,"WTF",i,iatsc_s,iatsc_e
+        if (molnum(i).eq.5) cycle
         itypi=iabs(itype(i,molnum(i)))
         itypi1=iabs(itype(i+1,1))
         xi=c(1,nres+i)

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 0a1e048..c0ec0e0 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -4259,6 +4259,8 @@
 ! elemode = 0 is orignal UNRES electrostatics
 ! elemode = 1 is "Momo" potentials in progress
 ! elemode = 2 is in development EVALD
+
+
       write (iout,*) TUBEmode,"TUBEMODE"
       if (TUBEmode.gt.0) then
        call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)

diff --git a/source/unres/minim.F90 b/source/unres/minim.F90
index a096a62..4d3115c 100644 (file)
--- a/source/unres/minim.F90
+++ b/source/unres/minim.F90
@@ -4366,7 +4366,7 @@
 
 !     Don't do glycine or ends
       i=itype(res_pick,1)
-      if (i.eq.10 .or. i.eq.ntyp1) return
+      if (i.eq.10 .or. i.eq.ntyp1 .or. molnum(res_pick).eq.5) return
 
 !     Freeze everything (later will relax only selected side-chains)
       mask_r=.true.
@@ -4383,7 +4383,8 @@
       nres_moved=0
       do i=2,nres-1
 !     Don't do glycine (itype(j,1)==10)
-        if (itype(i,1).ne.10) then
+        if ((itype(i,1).ne.10).and.(itype(i,1).ne.ntyp1) &
+        .and.(molnum(i).ne.5)) then
           sc_dist=dist(nres+i,nres+res_pick)
         else
           sc_dist=sc_dist_cutoff