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'
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
& + 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,
& 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
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
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)
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)