time_ene=tcpu()-time00
#endif
write (iout,*) "Time for energy evaluation",time_ene
- print *,"after etotal"
etota = energy(0)
etot =etota
call enerprint(energy(0))
if (minim) then
crc overlap test
if (overlapsc) then
- print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
endif
if (searchsc) then
call sc_move(2,nres-1,10,1d10,nft_sc,etot)
- print *,'SC_move',nft_sc,etot
- write(iout,*) 'SC_move',nft_sc,etot
endif
if (dccart) then
- print *, 'Calling MINIM_DC'
#ifdef MPI
time1=MPI_WTIME()
#else
call chainbuild
endif
call geom_to_var(nvar,varia)
- print *,'Calling MINIMIZE.'
#ifdef MPI
time1=MPI_WTIME()
#else
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
call briefout(0,etot)
endif
+ potE=etot
+#ifdef NOXDR
+ if (outx) call cartout(0.0d0)
+#else
+ if (outx) call cartoutx(0.0d0)
+#endif
if (outpdb) call pdbout(etot,titel(:32),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
return
call enerprint(energy(0))
call intout
call briefout(0,etot)
+ potE=etot
+#ifdef NOXDR
+ if (outx) call cartout(0.0d0)
+#else
+ if (outx) call cartoutx(0.0d0)
+#endif
if (outpdb) call pdbout(etot,titel(:32),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)