text: from __pyosshell__ import *
  
  
  def write_xqmp_options(jobfile):
  	ofs = open('options.xml','w')
  	ofs.write('''<options>
  	<xqmultipole>
  		<multipoles>system.xml</multipoles> <!-- XML allocation polar sites -> fragment -->
  		<control>
  ''')
  	ofs.write('			<job_file>%s</job_file>\n' % jobfile)
  	ofs.write('''			<emp_file>mps.tab</emp_file>	<!-- Allocation of .mps files to segs; for template, run 'stateserver' with key = 'emp' -->
  			<pdb_check>0</pdb_check>        <!-- Output - Check mapping of polar sites -->
  			<!--write_chk></write_chk-->    <!-- Write x y z charge file with dipoles split onto point charges spaced 1fm apart -->
  			<format_chk>xyz</format_chk>   	<!-- 'gaussian' or 'xyz' -->
  			<split_dpl>1</split_dpl>        <!-- '0' do not split dipoles onto point charges, '1' do split -->
  			<dpl_spacing>1e-4</dpl_spacing>	<!-- Spacing a [nm] to be used when splitting dipole onto point charges: d = q * a -->
  		</control>
  		<coulombmethod>
  			<method>cut-off</method>
  			<cutoff1>3.0</cutoff1>
  			<cutoff2>6.0</cutoff2>
  		</coulombmethod>
  		<tholemodel>
  			<induce>1</induce>
  			<induce_intra_pair>1</induce_intra_pair>
  			<exp_damp>0.39</exp_damp>
  			<scaling>0.25 0.50 0.75</scaling>
  		</tholemodel>
  		<convergence>
  			<wSOR_N>0.30</wSOR_N>
  			<wSOR_C>0.30</wSOR_C>
  			<max_iter>512</max_iter>
  			<tolerance>0.001</tolerance>
  		</convergence>
  	</xqmultipole>
  </options>
  ''')
  	ofs.close()
  	return
  
  