1st GLY in seq gives correct energy in unres and wham

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index a7ee3b7..565ccaf 100644 (file)
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -565,9 +565,9 @@ C Partition local interactions
       iphi_end=iturn3_end+2
       iturn3_start=iturn3_start-1
       iturn3_end=iturn3_end-1
-      call int_bounds(nres-2,itau_start,itau_end) 
-      itau_start=itau_start+2
-      itau_end=itau_end+2
+      call int_bounds(nres-3,itau_start,itau_end) 
+      itau_start=itau_start+3
+      itau_end=itau_end+3
       call int_bounds(nres-3,iphi1_start,iphi1_end)
       iphi1_start=iphi1_start+3
       iphi1_end=iphi1_end+3
@@ -1094,7 +1094,7 @@ c        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
       idihconstr_end=ndih_constr
       iphid_start=iphi_start
       iphid_end=iphi_end-1
-      itau_start=3
+      itau_start=4
       itau_end=nres
       ibond_start=2
       ibond_end=nres-1

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 837d2be..652749c 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -4570,6 +4570,8 @@ c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
         esccor_ii=0.0D0
+
+        if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
         phii=phi(i)