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start from unres_pdb Adam's correction
[unres.git]
/
source
/
unres
/
src_MD-M
/
readpdb.F
diff --git
a/source/unres/src_MD-M/readpdb.F
b/source/unres/src_MD-M/readpdb.F
index
529224d
..
96f2d87
100644
(file)
--- a/
source/unres/src_MD-M/readpdb.F
+++ b/
source/unres/src_MD-M/readpdb.F
@@
-187,7
+187,7
@@
C 2/15/2013 by Adam: corrected insertion of the last dummy residue
e2(3)=0.0d0
endif !fail
do j=1,3
e2(3)=0.0d0
endif !fail
do j=1,3
- c(j,i)=c(j,i-1)-1.9d0*e2(j)
+ c(j,i)=c(j,i-1)+1.9d0*(-e1(j)+e2(j))/sqrt(2.0d0)
enddo
else !unres_pdb
do j=1,3
enddo
else !unres_pdb
do j=1,3
@@
-242,7
+242,7
@@
C 2/15/2013 by Adam: corrected insertion of the last dummy residue
e2(3)=0.0d0
endif
do j=1,3
e2(3)=0.0d0
endif
do j=1,3
- c(j,nres)=c(j,nres-1)-1.9d0*e2(j)
+ c(j,nres)=c(j,nres-1)+1.9d0*(-e1(j)+e2(j))/sqrt(2.0d0)
enddo
else
do j=1,3
enddo
else
do j=1,3
@@
-274,7
+274,7
@@
C 2/15/2013 by Adam: corrected insertion of the first dummy residue
e2(3)=0.0d0
endif
do j=1,3
e2(3)=0.0d0
endif
do j=1,3
- c(j,1)=c(j,2)-1.9d0*e2(j)
+ c(j,1)=c(j,2)+1.9d0*(e1(j)-e2(j))/dsqrt(2.0d0)
enddo
else
do j=1,3
enddo
else
do j=1,3