with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
write (iout,*) "with_theta_constr ",with_theta_constr
call readi(controlcard,'SYM',symetr,1)
- call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours
+ call reada(controlcard,'TIMLIM',timlim,2800.0D0) ! default 16 hours
unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0
call reada(controlcard,'SAFETY',safety,30.0D0) ! default 30 minutes
call reada(controlcard,'RMSDBC',rmsdbc,3.0D0)
ss_depth=0.0
endif
endif
-
+ write (iout,*) "wshield,", wshield
if(me.eq.king.or..not.out1file) then
write (iout,*) "Parameters of the SS-bond potential:"
write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth,
call MPI_Finalize(MPI_COMM_WORLD,IERROR)
stop 'Error reading reference structure'
#endif
- 39 call chainbuild
+ 39 call chainbuild_extconf
call setup_var
czscore call geom_to_var(nvar,coord_exp_zs(1,1))
nstart_sup=nnt
return
else
call read_angles(inp,*36)
+ call chainbuild_extconf
endif
goto 37
36 write (iout,'(a)') 'Error reading angle file.'