Merge branch 'lipid' into AFM

Conflicts:
	source/wham/src-M/DIMENSIONS.ZSCOPT
	source/wham/src-M/energy_p_new.F
	source/wham/src-M/initialize_p.F
	source/wham/src-M/parmread.F

diff --cc source/unres/src_MD-M/energy_p_new_barrier.F
Simple merge

diff --cc source/unres/src_MD-M/parmread.F
Simple merge

diff --cc source/unres/src_MD-M/readrtns_CSA.F
Simple merge

diff --cc source/wham/src-M/enecalc1.F
Simple merge

diff --cc source/wham/src-M/energy_p_new.F
index a7b0798,b8e07c5..cba6b5e
--- 1/source/wham/src-M/energy_p_new.F
--- 2/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@@ -115,7 -119,7 +120,8 @@@ c      write (iout,*) "ft(6)",fact(6),
       & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
       & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
       & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
 -     & +wbond*estr+wsccor*fact(1)*esccor+wliptran*eliptran
 +     & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
++     & +wliptran*eliptran
  #else
        etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2
       & +welec*fact(1)*(ees+evdw1)
@@@ -124,7 -128,7 +130,8 @@@
       & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
       & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
       & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
 -     & +wbond*estr+wsccor*fact(1)*esccor+wliptran*eliptran
 +     & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
++     & +wliptran*eliptran
  #endif
        energia(0)=etot
        energia(1)=evdw
@@@ -158,7 -162,8 +165,8 @@@
        energia(19)=esccor
        energia(20)=edihcnstr
        energia(21)=evdw_t
 +      energia(24)=ethetacnstr
+       energia(22)=eliptran
 -
  c detecting NaNQ
  #ifdef ISNAN
  #ifdef AIX
@@@ -275,7 -281,7 +287,8 @@@ C--------------------------------------
        esccor=energia(19)
        edihcnstr=energia(20)
        estr=energia(18)
 +      ethetacnstr=energia(24)
+       eliptran=energia(22)
  #ifdef SPLITELE
        write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1,
       &  wvdwpp,
@@@ -284,7 -290,7 +297,8 @@@
       &  ecorr,wcorr*fact(3),ecorr5,wcorr5*fact(4),ecorr6,wcorr6*fact(5),
       &  eel_loc,wel_loc*fact(2),eello_turn3,wturn3*fact(2),
       &  eello_turn4,wturn4*fact(3),eello_turn6,wturn6*fact(5),
-      &  esccor,wsccor*fact(1),edihcnstr,ethetacnstr,ebr*nss,etot
 -     &  esccor,wsccor*fact(1),edihcnstr,ebr*nss,eliptran,wliptran,etot
++     &  esccor,wsccor*fact(1),edihcnstr,ethetacnstr,ebr*nss,
++     & eliptran,wliptran,etot
     10 format (/'Virtual-chain energies:'//
       & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
       & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
@@@ -306,8 -312,8 +320,9 @@@
       & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
       & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
       & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
 +     & 'ETHETC= ',1pE16.6,' (valence angle constraints)'/
       & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/ 
+      & 'ELT=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/
       & 'ETOT=  ',1pE16.6,' (total)')
  #else
        write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),estr,wbond,
@@@ -316,7 -322,7 +331,7 @@@
       &  ecorr6,wcorr6*fact(5),eel_loc,wel_loc*fact(2),
       &  eello_turn3,wturn3*fact(2),eello_turn4,wturn4*fact(3),
       &  eello_turn6,wturn6*fact(5),esccor*fact(1),wsccor,
-      &  edihcnstr,ethetacnstr,ebr*nss,etot
 -     &  edihcnstr,ebr*nss,eliptran,wliptran,etot
++     &  edihcnstr,ethetacnstr,ebr*nss,eliptran,wliptran,etot
     10 format (/'Virtual-chain energies:'//
       & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
       & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
@@@ -337,8 -343,8 +352,9 @@@
       & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
       & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
       & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
 +     & 'ETHETC= ',1pE16.6,' (valence angle constraints)'/
       & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/ 
+      & 'ELT=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/
       & 'ETOT=  ',1pE16.6,' (total)')
  #endif
        return
@@@ -407,15 -410,12 +423,15 @@@ C Change 12/1/95 to calculate four-bod
  c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
              eps0ij=eps(itypi,itypj)
              fac=rrij**expon2
-             e1=fac*fac*aa(itypi,itypj)
-             e2=fac*bb(itypi,itypj)
+             e1=fac*fac*aa
+             e2=fac*bb
              evdwij=e1+e2
              ij=icant(itypi,itypj)
 +c ROZNICA z cluster
              eneps_temp(1,ij)=eneps_temp(1,ij)+e1/dabs(eps0ij)
              eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps0ij
 +c
 +
  cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
  cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
  cd          write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')

diff --cc source/wham/src-M/initialize_p.F
Simple merge

diff --cc source/wham/src-M/parmread.F
index 0d61fee,914c090..0cf2755
--- 1/source/wham/src-M/parmread.F
--- 2/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@@ -140,8 -78,7 +140,9 @@@
        wvdwpp=ww(16)
        wbond=ww(18)
        wsccor=ww(19)
 +      whpb=ww(15)
 +      wstrain=ww(15)
+       wliptran=ww(22)
        endif
  
        call card_concat(controlcard,.false.)

diff --cc source/wham/src-M/readrtns.F
Simple merge