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update HCD-5D
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
readrtns_CSA.F
diff --git
a/source/unres/src-HCD-5D/readrtns_CSA.F
b/source/unres/src-HCD-5D/readrtns_CSA.F
index
4765a41
..
8f4d05d
100644
(file)
--- a/
source/unres/src-HCD-5D/readrtns_CSA.F
+++ b/
source/unres/src-HCD-5D/readrtns_CSA.F
@@
-171,6
+171,7
@@
c call readi(controlcard,'IZ_SC',iz_sc,0)
timlim=60.0D0*timlim
safety = 60.0d0*safety
modecalc=0
timlim=60.0D0*timlim
safety = 60.0d0*safety
modecalc=0
+ call readi(controlcard,"INTER_LIST_UPDATE",imatupdate,100)
call reada(controlcard,"T_BATH",t_bath,300.0d0)
minim=(index(controlcard,'MINIMIZE').gt.0)
dccart=(index(controlcard,'CART').gt.0)
call reada(controlcard,"T_BATH",t_bath,300.0d0)
minim=(index(controlcard,'MINIMIZE').gt.0)
dccart=(index(controlcard,'CART').gt.0)
@@
-546,6
+547,10
@@
c if performing umbrella sampling, fragments constrained are read from the frag
& "Initial time step of numerical integration:",d_time,
& " natural units"
write (iout,'(60x,f10.5,a)') d_time*48.9," fs"
& "Initial time step of numerical integration:",d_time,
& " natural units"
write (iout,'(60x,f10.5,a)') d_time*48.9," fs"
+ write (iout,'(a60,f10.5,a)') "Cutoff on interactions",r_cut_int,
+ & " A"
+ write(iout,'(a60,i5)')"Frequency of updating interaction list",
+ & imatupdate
if (RESPA) then
write (iout,'(2a,i4,a)')
& "A-MTS algorithm used; initial time step for fast-varying",
if (RESPA) then
write (iout,'(2a,i4,a)')
& "A-MTS algorithm used; initial time step for fast-varying",