if(tnp .or. tnp1) then
#ifndef G77
- write (iout,'(a3,7f)') "TTT",EK,s_np,potE,pi_np,Csplit,
+ write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit,
& E_long,energia_short(0)
#else
write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit,
stdforcp(i)=stdfp*dsqrt(gamp)
enddo
do i=nnt,nct
- stdforcsc(i)=stdfsc(iabs(itype(i)))
- & *dsqrt(gamsc(iabs(itype(i))))
+ stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(itype(i)))
enddo
endif
c Open the pdb file for snapshotshots
endif
if (.not.rest) then
call chainbuild
- if(iranconf.ne.0) then
+ write (iout,*) "PREMINIM ",preminim
+ if(iranconf.ne.0 .or. preminim) then
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
call minimize(etot,varia,iretcode,nfun)
call var_to_geom(nvar,varia)
endif
- if(me.eq.king.or..not.out1file)
- & write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
+ if(me.eq.king.or..not.out1file) then
+ write(iout,*) "Minimized energy is",etot
+ write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
+ call etotal(potEcomp)
+ call enerprint(potEcomp)
+ endif
endif
endif
call chainbuild_cart
call kinetic(EK)
if (tbf) then
- call verlet_bath(EK)
+ call verlet_bath
endif
kinetic_T=2.0d0/(dimen3*Rb)*EK
if(me.eq.king.or..not.out1file)then