X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=a57f604214e2ce995f838bafc90dbe9330bd9d5e;hb=6f352fb19a065386a573d715b09235bbdcfdd744;hp=dcd4d23b86ee068736ebf874b0d64fa75c45e9e2;hpb=24d71016d39facb439708acae299529762f51e81;p=unres.git

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index dcd4d23..a57f604 100644
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -1075,9 +1075,9 @@ C lipbufthick is thickenes of lipid buffore
      &  +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
 C       if (aa.ne.aa_aq(itypi,itypj)) then
        
-      write(iout,*) "tu,", i,j,aa_aq(itypi,itypj)-aa,
-     & bb_aq(itypi,itypj)-bb,
-     & sslipi,sslipj
+C      write(iout,*) "tu,", i,j,aa_aq(itypi,itypj)-aa,
+C     & bb_aq(itypi,itypj)-bb,
+C     & sslipi,sslipj
 C         endif
 
 C        write(iout,*),aa,aa_lip(itypi,itypj),aa_aq(itypi,itypj)
@@ -1162,7 +1162,7 @@ c     &         aux*e2/eps(itypi,itypj)
 c            if (lprn) then
             sigm=dabs(aa/bb)**(1.0D0/6.0D0)
             epsi=bb**2/aa
-#define DEBUG
+C#define DEBUG
 #ifdef DEBUG
             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
      &        restyp(itypi),i,restyp(itypj),j,
@@ -1172,7 +1172,7 @@ c            if (lprn) then
      &        evdwij
              write (iout,*) "partial sum", evdw, evdw_t
 #endif
-#undef DEBUG
+C#undef DEBUG
 c            endif
             if (calc_grad) then
 C Calculate gradient components.
@@ -2174,7 +2174,7 @@ 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
+          if (j.lt.1) cycle
 C           if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
 C     & .or.itype(j+2).eq.ntyp1
 C     &) cycle  
@@ -2273,6 +2273,12 @@ c          write (iout,*) "i",i,iteli," j",j,itelj," eesij",eesij
 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
           ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
           if (shield_mode.gt.0) then
+C#define DEBUG
+#ifdef DEBUG
+          write(iout,*) "ees_compon",i,j,el1,el2,
+     &    fac_shield(i),fac_shield(j)
+#endif
+C#undef DEBUG
 C          fac_shield(i)=0.4
 C          fac_shield(j)=0.6
           el1=el1*fac_shield(i)**2*fac_shield(j)**2