unres alpha_GB

[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 07ccc4f..aeafdc3 100644 (file)
--- a/source/unres/src-HCD-5D/readrtns_CSA.F
+++ b/source/unres/src-HCD-5D/readrtns_CSA.F
@@ -196,6 +196,12 @@ c      print *,'AFMlog',AFMlog,selfguide,"KUPA"
       call readi(controlcard,'TUBEMOD',tubelog,0)
 c      write (iout,*) TUBElog,"TUBEMODE"
       call readi(controlcard,'IPRINT',iprint,0)
+c 6/22/2021 AL: alpha_GB: parameter to switch between the GB SC-SC
+c    interaction potential and the all-repulsive potential with singularity
+c    at zero site-site distance
+      call reada(controlcard,'ALPHA_GB',alpha_GB,1.0d-2)
+      alpha_GB1 = 1.0d0+1.0d0/alpha_GB
+      write (iout,*) "alpha_GB",alpha_GB," alpha_GB1",alpha_GB1
 C SHIELD keyword sets if the shielding effect of side-chains is used
 C 0 denots no shielding is used all peptide are equally despite the 
 C solvent accesible area
@@ -3066,8 +3072,9 @@ c    &    sigma_odl_temp(maxres,maxres,max_template)
       character*2 kic2
       character*24 model_ki_dist, model_ki_angle
       character*500 controlcard
-      integer ki,i,ii,j,k,l,ii_in_use(maxdim*maxchain),i_tmp,
-     & idomain_tmp,irec,ik,iistart,nres_temp
+      integer ki,i,ii,j,k,l,ii_in_use(maxchain*maxdim),i_tmp,
+     & idomain_tmp,
+     & irec,ik,iistart,nres_temp
       integer ilen
       external ilen
       logical liiflag,lfirst