Fixed a MAJOR error in WHAM; energies were computed inconsistently

[unres.git] / source / wham / src / readrtns.F

diff --git a/source/wham/src/readrtns.F b/source/wham/src/readrtns.F
index c13b16e..ad038e2 100644 (file)
--- a/source/wham/src/readrtns.F
+++ b/source/wham/src/readrtns.F
@@ -17,6 +17,7 @@
       include "COMMON.FREE"
       include "COMMON.CONTROL"
       include "COMMON.ENERGIES"
+      include "COMMON.SBRIDGE"
       character*800 controlcard
       integer i,j,k,ii,n_ene_found
       integer ind,itype1,itype2,itypf,itypsc,itypp
@@ -92,8 +93,15 @@
       call readi(controlcard,'CONSTR_DIST',constr_dist,0)
       write (iout,*) "with_dihed_constr ",with_dihed_constr,
      & " CONSTR_DIST",constr_dist
+      call readi(controlcard,'CONSTR_HOMOL',constr_homology,0)
+      write (iout,*) "with_homology_constr ",with_dihed_constr,
+     & " CONSTR_HOMOLOGY",constr_homology
       refstr = index(controlcard,'REFSTR').gt.0
       pdbref = index(controlcard,'PDBREF').gt.0
+      dyn_ss=(index(controlcard,'DYN_SS').gt.0)
+C /06/28/2013 Adasko: dyn_ss is keyword allowing to break and create bond
+C disulfide bond. Note that in conterary to dynamics this in
+C CONTROLCARD. The bond are read in molread_zs.F 
       call flush(iout)
       return
       end