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first and last GLY in seq gives correct energy in unres and wham
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 1 Apr 2016 19:25:39 +0000
(21:25 +0200)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 1 Apr 2016 19:25:39 +0000
(21:25 +0200)
source/cluster/wham/src-M/readrtns.F
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source/cluster/wham/src/readrtns.F
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source/unres/src_MD/readrtns.F
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source/wham/src/molread_zs.F
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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
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
@@
-216,7
+216,7
@@
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
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
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
@@
-250,7
+250,7
@@
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
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
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
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
@@
-56,7
+56,7
@@
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