X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=a71e55bb7805e030e7ea3203aed010fa60bcb2c1;hb=9ab6a6c94ffa93357b777d7a01615bc2cb964622;hp=27cfaacf62f6e99a43a047b4356971a752668b55;hpb=48f04f24e913a3e10867d2038b30efcd48a60a9f;p=unres.git

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index 27cfaac..a71e55b 100644
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -112,6 +112,11 @@ c         print *,"calling multibody_eello"
          call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
 c         write (*,*) 'n_corr=',n_corr,' n_corr1=',n_corr1
 c         print *,ecorr,ecorr5,ecorr6,eturn6
+      else
+         ecorr=0.0d0
+         ecorr5=0.0d0
+         ecorr6=0.0d0
+         eturn6=0.0d0
       endif
       if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then
          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
@@ -1026,8 +1031,8 @@ C lipbufthick is thickenes of lipid buffore
      &  +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
       bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
      &  +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
-      write(iout,*) "czy jest 0", aa-aa_lip(itypi,itypj),              
-     & aa-aa_aq(itypi,itypj)
+C      write(iout,*) "czy jest 0", bb-bb_lip(itypi,itypj),              
+C     & bb-bb_aq(itypi,itypj)
       dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
       xj_safe=xj
       yj_safe=yj
@@ -1104,13 +1109,13 @@ c            if (lprn) then
             epsi=bb**2/aa
 C#define DEBUG
 #ifdef DEBUG
-            write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-     &        restyp(itypi),i,restyp(itypj),j,
-     &        epsi,sigm,chi1,chi2,chip1,chip2,
-     &        eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
-     &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
-     &        evdwij
-             write (iout,*) "pratial sum", evdw,evdw_t
+C            write (iout,'(2(a3,i3,2x),17(0pf7.3))')
+C     &        restyp(itypi),i,restyp(itypj),j,
+C     &        epsi,sigm,chi1,chi2,chip1,chip2,
+C     &        eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
+C     &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
+C     &        evdwij
+             write (iout,*) "pratial sum", evdw,evdw_t,e1,e2,fac,aa
 #endif
 C#undef DEBUG
 c            endif
@@ -2206,7 +2211,7 @@ C         endif
         num_conti=0
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         do j=ielstart(i),ielend(i)
-          if (j.le.1) cycle
+C          if (j.le.1) cycle
 C           if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
 C     & .or.itype(j+2).eq.ntyp1
 C     &) cycle