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first and last GLY in seq gives correct energy in unres and wham
[unres.git]
/
source
/
unres
/
src_MD
/
readrtns.F
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
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
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
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
write (iout,*)
& "Glycine is the last full residue, terminal dummy deleted"
nres=nres-1