. /cluster/apps/courses/mmm/m_functions.bash
module load new cp2k 
mkdir Logs
D1=0.85
D2=1.
rm enemul*
#
#  cycle on n: on the strength of the dihedral terms
#
for n in `echo 0.25 0.5 1 2 4`
do
	rm enemul.$n
	a1=`m_multiply $D1 $n`
	a2=`m_multiply $D2 $n`
	m_replace _A1_ $a1 < pot_psi.templ | m_replace _A2_ $a2 > pot
	PHI_A=""
 	PHI_B=""
 	PSI_A=""
 	PSI_B=""
	imax=10
	cp amin.pdb ini.pdb
	#
	#  interpolating on a line between PHI_A,PSI_A and PHI_B,PSI_B
	#
	angle_phi=(`m_interpolate $PHI_A $PHI_B $imax`)
	angle_psi=(`m_interpolate $PSI_A $PSI_B $imax`)
	for i in `m_list 0 $imax`
	do
	        m_replace _A1_ ${angle_phi[i]} < inp_ff.templ | m_replace _A2_ ${angle_psi[i]} > inp.$i
		cp2k.popt -i inp.$i > out.$i
		tail -25 line-pos-1.pdb > opt.$i.pdb
		cp opt.$i.pdb ini.pdb
		af1=`m_pdbtorsion 5 7 9 15 opt.$i.pdb `
		af2=`m_pdbtorsion 7 9 15 17 opt.$i.pdb `
		ef=`m_getcolumn 'ENERGY|' 9 < out.$i`
		echo $af1 $af2 $ef >> enemul."$n"
	done
        mv inp.* out.* opt.* Logs 
        rm *restart*
done


