wham

[unres.git] / source / wham / src-HCD / energy_p_new.F

diff --git a/source/wham/src-HCD/energy_p_new.F b/source/wham/src-HCD/energy_p_new.F
index e72d558..6e1c491 100644 (file)
--- a/source/wham/src-HCD/energy_p_new.F
+++ b/source/wham/src-HCD/energy_p_new.F
@@ -56,7 +56,7 @@ C
        call set_shield_fac2
       endif
       call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
-C            write(iout,*) 'po eelec'
+c            write(iout,*) 'po eelec eello_turn4',eello_turn4
 
 C Calculate excluded-volume interaction energy between peptide groups
 C and side chains.
@@ -2273,6 +2273,7 @@ c        write(iout,*) "JESTEM W PETLI"
         call eelecij(i,i+3,ees,evdw1,eel_loc)
         if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1) 
      &   call eturn4(i,eello_turn4)
+c        write (iout,*) "i",i," eello_turn4",eello_turn4
 #ifdef FOURBODY
         num_cont_hb(i)=num_conti
 #endif
@@ -2458,12 +2459,12 @@ C          fac_shield(j)=0.6
           el1=el1*fac_shield(i)**2*fac_shield(j)**2
           el2=el2*fac_shield(i)**2*fac_shield(j)**2
           eesij=(el1+el2)
-          ees=ees+eesij*faclipij2
+          ees=ees+eesij*sss*faclipij2
           else
           fac_shield(i)=1.0
           fac_shield(j)=1.0
           eesij=(el1+el2)
-          ees=ees+eesij*faclipij2
+          ees=ees+eesij*sss*faclipij2
           endif
           evdw1=evdw1+evdwij*sss*faclipij2
 cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
@@ -3581,6 +3582,8 @@ C Third- and fourth-order contributions from turns
       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
      &    num_conti,j1,j2
+      double precision sslipi,sslipj,ssgradlipi,ssgradlipj,faclipij
+      common /lipcalc/ sslipi,sslipj,ssgradlipi,ssgradlipj,faclipij
       j=i+3
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C