New valence-torsionals completed

[unres.git] / source / unres / src_MD-M / readrtns_CSA.F

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 79840a4..c691135 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -104,7 +104,7 @@ C constrains on theta angles WITH_THETA_CONSTR is the keyword
       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)
@@ -179,6 +179,7 @@ C      if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
         else
           icheckgrad=3
         endif
+        call reada(controlcard,'DELTA',aincr,1.0d-7)
       elseif (index(controlcard,'THREAD').gt.0) then
         modecalc=2
         call readi(controlcard,'THREAD',nthread,0)
@@ -600,6 +601,7 @@ C
       include 'COMMON.BOUNDS'
       include 'COMMON.MD'
       include 'COMMON.SETUP'
+      include 'COMMON.SHIELD'
       character*4 sequence(maxres)
       integer rescode
       double precision x(maxvar)
@@ -641,6 +643,7 @@ C Read weights of the subsequent energy terms.
        call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
        call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
        call reada(weightcard,'TEMP0',temp0,300.0d0)
+       call reada(weightcard,'WSHIELD',wshield,1.0d0)
        call reada(weightcard,'WLT',wliptran,0.0D0)
        if (index(weightcard,'SOFT').gt.0) ipot=6
 C 12/1/95 Added weight for the multi-body term WCORR
@@ -780,7 +783,7 @@ C 12/1/95 Added weight for the multi-body term WCORR
           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,
@@ -1038,7 +1041,7 @@ c----------------------
           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
@@ -1111,6 +1114,7 @@ C initial geometry.
             return
           else
             call read_angles(inp,*36)
+            call chainbuild_extconf
           endif
           goto 37
    36     write (iout,'(a)') 'Error reading angle file.'