X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc-M%2Fwham_calc1.F;fp=source%2Fwham%2Fsrc-M%2Fwham_calc1.F;h=45573d12908c98dd1d3b147b110ac10f3917d7c6;hb=25618f9f83673a7063414fe1e17415d138f58da8;hp=15d6716a051c997b7d10060e36198cb27c42554a;hpb=3444e732000b8e1ae809ef2fab7a828697a9eb78;p=unres.git

diff --git a/source/wham/src-M/wham_calc1.F b/source/wham/src-M/wham_calc1.F
index 15d6716..45573d1 100644
--- a/source/wham/src-M/wham_calc1.F
+++ b/source/wham/src-M/wham_calc1.F
@@ -84,7 +84,8 @@ c      parameter (MaxHdim=200000)
      &  eplus,eminus,logfac,tanhT,tt
       double precision etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,
      &  escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
-     &  eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor
+     &  eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,
+     &  eliptran
 
       integer ind_point(maxpoint),upindE,indE
       character*16 plik
@@ -312,6 +313,8 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             estr=enetb(18,i,iparm)
             esccor=enetb(19,i,iparm)
             edihcnstr=enetb(20,i,iparm)
+            eliptran=enetb(22,i,iparm)
+
 #ifdef DEBUG
             write (iout,'(3i5,6f5.2,14f12.3)') i,ib,iparm,(ft(l),l=1,6),
      &       evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc,
@@ -327,7 +330,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &      +ft(2)*wturn3*eello_turn3
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
      &      +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
-     &      +wbond*estr
+     &      +wbond*estr+wliptran*eliptran
 #else
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
      &      +ft(1)*welec*(ees+evdw1)
@@ -337,7 +340,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &      +ft(2)*wturn3*eello_turn3
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
      &      +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
-     &      +wbond*estr
+     &      +wbond*estr+wliptran*eliptran
 #endif
 #ifdef DEBUG
             write (iout,*) i,iparm,1.0d0/(beta_h(ib,iparm)*1.987D-3),
@@ -776,7 +779,7 @@ c            write (iout,*) "ftbis",ftbis
      &      +ft(2)*wturn3*eello_turn3
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
      &      +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
-     &      +wbond*estr
+     &      +wbond*estr+wliptran*eliptran
             eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees
      &            +ftprim(1)*wtor*etors+
      &            ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
@@ -799,7 +802,7 @@ c            write (iout,*) "ftbis",ftbis
      &      +ft(2)*wturn3*eello_turn3
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
      &      +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
-     &      +wbond*estr
+     &      +wbond*estr+wliptran*eliptran
             eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1)
      &           +ftprim(1)*wtor*etors+
      &            ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+