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cutoff for dfa beta formation to speed up calculations
[unres.git]
/
source
/
unres
/
src_MD
/
parmread.F
diff --git
a/source/unres/src_MD/parmread.F
b/source/unres/src_MD/parmread.F
index
62a0ddf
..
4efc165
100644
(file)
--- a/
source/unres/src_MD/parmread.F
+++ b/
source/unres/src_MD/parmread.F
@@
-276,7
+276,7
@@
C
enddo
call flush(iout)
endif
enddo
call flush(iout)
endif
- write (2,*) "Start reading THETA_PDB"
+cd write (2,*) "Start reading THETA_PDB"
do i=1,ntyp
read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
& (bthet(j,i),j=1,2)
do i=1,ntyp
read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
& (bthet(j,i),j=1,2)
@@
-285,7
+285,7
@@
C
read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
sigc0(i)=sigc0(i)**2
enddo
read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
sigc0(i)=sigc0(i)**2
enddo
- write (2,*) "End reading THETA_PDB"
+cd write (2,*) "End reading THETA_PDB"
close (ithep_pdb)
#endif
close(ithep)
close (ithep_pdb)
#endif
close(ithep)
@@
-565,7
+565,8
@@
cc maxinter is maximum interaction sites
do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
- read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),nlor_sccor(i,j)
+ read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
+ & nlor_sccor(i,j)
v0ijsccor=0.0d0
si=-1.0d0
v0ijsccor=0.0d0
si=-1.0d0