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Correction of D-AA to parmread
[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
2026425
..
48bb75a
100644
(file)
--- a/
source/unres/src_MD-M/readpdb.F
+++ b/
source/unres/src_MD-M/readpdb.F
@@
-17,7
+17,7
@@
C geometry.
character*80 card
dimension sccor(3,20)
double precision e1(3),e2(3),e3(3)
character*80 card
dimension sccor(3,20)
double precision e1(3),e2(3),e3(3)
- integer rescode,iterter(maxres)
+ integer rescode,iterter(maxres),cou
logical fail
do i=1,maxres
iterter(i)=0
logical fail
do i=1,maxres
iterter(i)=0
@@
-246,6
+246,7
@@
C Calculate internal coordinates.
& (c(j,nres+ires),j=1,3)
enddo
endif
& (c(j,nres+ires),j=1,3)
enddo
endif
+C print *,"before int_from_cart"
call int_from_cart(.true.,.false.)
call sc_loc_geom(.true.)
do i=1,nres
call int_from_cart(.true.,.false.)
call sc_loc_geom(.true.)
do i=1,nres
@@
-309,7
+310,9
@@
c enddo
c enddiagnostic
C makes copy of chains
write (iout,*) "symetr", symetr
c enddiagnostic
C makes copy of chains
write (iout,*) "symetr", symetr
-
+ do j=1,3
+ dc(j,0)=c(j,1)
+ enddo
if (symetr.gt.1) then
call permut(symetr)
nperm=1
if (symetr.gt.1) then
call permut(symetr)
nperm=1
@@
-436,6
+439,7
@@
c vbld(nres)=3.8d0
c vbld_inv(nres)=1.0d0/vbld(2)
c endif
c endif
c vbld_inv(nres)=1.0d0/vbld(2)
c endif
c endif
+ print *,"A TU2"
if (lside) then
do i=2,nres-1
do j=1,3
if (lside) then
do i=2,nres-1
do j=1,3