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Commit 10/17/12 Adam
[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
47850c2
..
6b0e362
100644
(file)
--- a/
source/unres/src_MD/readrtns.F
+++ b/
source/unres/src_MD/readrtns.F
@@
-893,6
+893,9
@@
c print *,'Finished reading pdb data'
call contact(.false.,ncont_ref,icont_ref,co)
if (sideadd) then
call contact(.false.,ncont_ref,icont_ref,co)
if (sideadd) then
+C Following 2 lines for diagnostics; comment out if not needed
+ write (iout,*) "Before sideadd"
+ call intout
if(me.eq.king.or..not.out1file)
& write(iout,*)'Adding sidechains'
maxsi=1000
if(me.eq.king.or..not.out1file)
& write(iout,*)'Adding sidechains'
maxsi=1000
@@
-909,7
+912,12
@@
c print *,'Finished reading pdb data'
& i,' after ',nsi,' trials'
endif
enddo
& i,' after ',nsi,' trials'
endif
enddo
+C 10/03/12 Adam: Recalculate coordinates with new side chain positions
+ call chainbuild
endif
endif
+C Following 2 lines for diagnostics; comment out if not needed
+ write (iout,*) "After sideadd"
+ call intout
endif
if (indpdb.eq.0) then
C Read sequence if not taken from the pdb file.
endif
if (indpdb.eq.0) then
C Read sequence if not taken from the pdb file.