From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Thu, 5 May 2016 18:43:38 +0000 (+0200)
Subject: dfa wham and cluster corrections
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=47afbd51a2fba288cfba94f44b53f10f835c1f79;p=unres.git

dfa wham and cluster corrections
---

diff --git a/source/cluster/wham/src/initialize_p.F b/source/cluster/wham/src/initialize_p.F
index 38ecbf3..3fe87fc 100644
--- a/source/cluster/wham/src/initialize_p.F
+++ b/source/cluster/wham/src/initialize_p.F
@@ -348,7 +348,7 @@ cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
           nint_gr(i)=1
           istart(i,1)=i+1
           iend(i,1)=nct
-          ind_scint=int_scint+nct-i
+          ind_scint=ind_scint+nct-i
 #endif
         endif
 #ifdef MPL
diff --git a/source/wham/src/wham_calc1.F b/source/wham/src/wham_calc1.F
index ee340a7..41f42bc 100644
--- a/source/wham/src/wham_calc1.F
+++ b/source/wham/src/wham_calc1.F
@@ -1086,6 +1086,8 @@ c            write (iout,*) "ftbis",ftbis
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
      &      +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
      &      +wbond*estr+ehomology_constr
+     &      +wdfa_dist*edfadis
+     &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
             eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees
      &            +ftprim(1)*wtor*etors+
      &            ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
@@ -1109,6 +1111,8 @@ c            write (iout,*) "ftbis",ftbis
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
      &      +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
      &      +wbond*estr+ehomology_constr
+     &      +wdfa_dist*edfadis
+     &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
             eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1)
      &           +ftprim(1)*wtor*etors+
      &            ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+