X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-NEWSC%2Fenergy_p_new.F;h=84f75b7ad343e99e64bcc3fae0aa64592b556f17;hb=e74a1da46f47c86b0c46679481b757c425642977;hp=87244d797dd5fb2969e590640d738fbcf9e1eaa2;hpb=d0bc9ab44e8f75f5cb92a01cda9daba97791e379;p=unres.git

diff --git a/source/wham/src-NEWSC/energy_p_new.F b/source/wham/src-NEWSC/energy_p_new.F
index 87244d7..84f75b7 100644
--- a/source/wham/src-NEWSC/energy_p_new.F
+++ b/source/wham/src-NEWSC/energy_p_new.F
@@ -1071,7 +1071,10 @@ C
        double precision ener(4)
        integer troll,iint
 
+<<<<<<< HEAD
        energy_dec=.false.
+=======
+>>>>>>> e183793... Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
        IF (energy_dec) write (iout,'(a)') 
      & ' AAi i  AAj  j  1/rij  Rtail   Rhead   evdwij   Fcav   Ecl   
      & Egb   Epol   Fisocav   Elj   Equad   evdw'
@@ -1160,6 +1163,13 @@ c          write (2,*) "rij_shift",rij_shift
           rij_shift = 1.0D0 / rij_shift 
           fac       = rij_shift**expon
           c1        = fac  * fac * aa(itypi,itypj)
+<<<<<<< HEAD
+=======
+#ifdef SCALREP
+! Scale down the repulsive term for 1,4 interactions.
+          if (iabs(j-i).le.4) c1  = 0.01d0 * c1
+#endif
+>>>>>>> e183793... Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
 c!          c1        = 0.0d0
           c2        = fac  * bb(itypi,itypj)
 c!          c2        = 0.0d0
@@ -1381,6 +1391,7 @@ c!      write (*,*) "eheadtail = ", eheadtail
      &      + Fcav
      &      + eheadtail
 
+<<<<<<< HEAD
        IF (energy_dec) write (iout,'(2(1x,a3,i3),3f6.2,9f16.7)')
      &  restyp(itype(i)),i,restyp(itype(j)),j,
      &  1.0d0/rij,Rtail,Rhead,evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,
@@ -1389,6 +1400,16 @@ c!      write (*,*) "eheadtail = ", eheadtail
      &  restyp(itype(i)),i,restyp(itype(j)),j,
      &  1.0d0/rij,Rtail,Rhead,evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,
      &  Equad,evdw
+=======
+       IF (energy_dec) write (iout,'(2(1x,a3,i3),3f6.2,10f16.7)')
+     &  restyp(itype(i)),i,restyp(itype(j)),j,
+     &  1.0d0/rij,Rtail,Rhead,evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,
+     &  Equad,evdwij+Fcav+eheadtail,evdw
+c       IF (energy_dec) write (*,'(2(1x,a3,i3),3f6.2,9f16.7)')
+c     &  restyp(itype(i)),i,restyp(itype(j)),j,
+c     &  1.0d0/rij,Rtail,Rhead,evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,
+c     &  Equad,evdwij+Fcav+eheadtail,evdw
+>>>>>>> e183793... Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
 #IFDEF CHECK_MOMO
        evdw = 0.0d0
        END DO ! troll
@@ -1420,6 +1441,10 @@ c! NAPISY KONCOWE
          END DO   ! j
         END DO    ! iint
        END DO     ! i
+<<<<<<< HEAD
+=======
+       if (energy_dec) write (iout,*) "evdw before exiting emomo:",evdw
+>>>>>>> e183793... Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
 c      write (iout,*) "Number of loop steps in EGB:",ind
 c      energy_dec=.false.
        RETURN
@@ -4820,8 +4845,13 @@ c
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
+<<<<<<< HEAD
             write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
      &      AKSC(1,iti),AKSC(1,iti)*diff*diff
+=======
+c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
+>>>>>>> e183793... Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
             do j=1,3
               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
@@ -4850,8 +4880,13 @@ c
               usum=usum+uprod1
               usumsqder=usumsqder+ud(j)*uprod2
             enddo
+<<<<<<< HEAD
             write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
      &      AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
+=======
+c            write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
+c     &      AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
+>>>>>>> e183793... Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
             estr=estr+uprod/usum
             do j=1,3
              gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)