first and last GLY in seq gives correct energy in unres and wham

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index e33b6d6..4b14b66 100644 (file)
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -208,7 +208,7 @@ C Convert sequence to numeric code
       do i=1,nres
         itype(i)=rescode(i,sequence(i),iscode)
       enddo
-      if (itype(2).eq.10) then
+      if (itype(2).eq.10.and.itype(1).eq.ntyp1) then
         write (iout,*)
      &   "Glycine is the first full residue, initial dummy deleted"
         do i=1,nres
@@ -216,7 +216,7 @@ C Convert sequence to numeric code
         enddo
         nres=nres-1
       endif
-      if (itype(nres).eq.10) then
+      if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then
         write (iout,*)
      &   "Glycine is the last full residue, terminal dummy deleted"
         nres=nres-1

diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F
index 43d0dc3..4a6d6e7 100644 (file)
--- a/source/cluster/wham/src/readrtns.F
+++ b/source/cluster/wham/src/readrtns.F
@@ -242,7 +242,7 @@ C Convert sequence to numeric code
       do i=1,nres
         itype(i)=rescode(i,sequence(i),iscode)
       enddo
-      if (itype(2).eq.10) then
+      if (itype(2).eq.10.and.itype(1).eq.ntyp1) then
         write (iout,*)
      &   "Glycine is the first full residue, initial dummy deleted"
         do i=1,nres
@@ -250,7 +250,7 @@ C Convert sequence to numeric code
         enddo
         nres=nres-1
       endif
-      if (itype(nres).eq.10) then
+      if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then
         write (iout,*)
      &   "Glycine is the last full residue, terminal dummy deleted"
         nres=nres-1

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 29253b3..fd00153 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -956,7 +956,7 @@ C Convert sequence to numeric code
         do i=1,nres
           itype(i)=rescode(i,sequence(i),iscode)
         enddo
-        if (itype(2).eq.10) then
+        if (itype(2).eq.10.and.itype(1).eq.ntyp1) then
           write (iout,*) 
      &     "Glycine is the first full residue, initial dummy deleted"
           do i=1,nres
@@ -964,7 +964,7 @@ C Convert sequence to numeric code
           enddo
           nres=nres-1
         endif
-        if (itype(nres).eq.10) then
+        if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then
           write (iout,*) 
      &     "Glycine is the last full residue, terminal dummy deleted"
           nres=nres-1

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index 534e6df..cdc6f45 100644 (file)
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -48,7 +48,7 @@ C Convert sequence to numeric code
       do i=1,nres
         itype(i)=rescode(i,sequence(i),iscode)
       enddo
-      if (itype(2).eq.10) then
+      if (itype(2).eq.10.and.itype(1).eq.ntyp1) then
         write (iout,*)
      &   "Glycine is the first full residue, initial dummy deleted"
         do i=1,nres
@@ -56,7 +56,7 @@ C Convert sequence to numeric code
         enddo
         nres=nres-1
       endif
-      if (itype(nres).eq.10) then
+      if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then
         write (iout,*)
      &   "Glycine is the last full residue, terminal dummy deleted"
         nres=nres-1