Adding dyn_ss and triss potentials to src-M wham

[unres.git] / source / wham / src-M / parmread.F

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index c9ac2a3..9633858 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -55,6 +55,32 @@ C Assign virtual-bond length
 
       write (iout,*) "iparm",iparm," myparm",myparm
 c If reading not own parameters, skip assignment
+      call reada(controlcard,"DTRISS",dtriss,1.0D0)
+      call reada(controlcard,"ATRISS",atriss,0.3D0)
+      call reada(controlcard,"BTRISS",btriss,0.02D0)
+      call reada(controlcard,"CTRISS",ctriss,1.0D0)
+      dyn_ss=(index(controlcard,'DYN_SS').gt.0)
+      do i=1,maxres
+        dyn_ss_mask(i)=.false.
+      enddo
+      do i=1,maxres-1
+        do j=i+1,maxres
+          dyn_ssbond_ij(i,j)=1.0d300
+        enddo
+      enddo
+      call reada(controlcard,"HT",Ht,0.0D0)
+      if (dyn_ss) then
+        ss_depth=ebr/wsc-0.25*eps(1,1)
+        Ht=Ht/wsc-0.25*eps(1,1)
+        akcm=akcm*wstrain/wsc
+        akth=akth*wstrain/wsc
+        akct=akct*wstrain/wsc
+        v1ss=v1ss*wstrain/wsc
+        v2ss=v2ss*wstrain/wsc
+        v3ss=v3ss*wstrain/wsc
+      else
+        ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
+      endif
 
       if (iparm.eq.myparm .or. .not.separate_parset) then