dfa wham and cluster corrections

[unres.git] / source / wham / src / wham_calc1.F

diff --git a/source/wham/src/wham_calc1.F b/source/wham/src/wham_calc1.F
index ee340a7..41f42bc 100644 (file)
--- 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+