<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><META HTTP-EQUIV="Content-Type" CONTENT="text/html; charset=us-ascii"><meta name=Generator content="Microsoft Word 12 (filtered medium)"><style><!--
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</o:shapelayout></xml><![endif]--></head><body lang=EN-AU link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Hi,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Your foreign_lambda value is only one, please put all your lambda values separated by space and you will get the dhdl file. And make sure that you use –deffnm when you run your mdrun to get all the out put files by default.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Cheers,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm'><p class=MsoNormal><b><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> gmx-users-bounces@gromacs.org [mailto:gmx-users-bounces@gromacs.org] <b>On Behalf Of </b>Moeed<br><b>Sent:</b> Thursday, 24 March 2011 4:13 AM<br><b>To:</b> gmx-users@gromacs.org<br><b>Subject:</b> [gmx-users] no output dgdl file<o:p></o:p></span></p></div><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal style='margin-bottom:12.0pt'>Hello,<br><br>I have a little problem with FE output file. Below is the settings and also I am including -dgdl in the command I issue but no dgdl (or dhdl) file generates. I dont figure where the problem lies ! (version 4.5.3). <br><br>free_energy = yes<br>init_lambda = 0 <br>delta_lambda = 0<br>sc_alpha = 0.5<br>sc-power = 1<br>sc_sigma = 0.3<br>foreign_lambda = 0.1<br>dhdl_derivatives = yes<br>couple-moltype = Polymer<br>couple-lambda0 = vdw-q <br>couple-lambda1 = none <br>couple-intramol = yes<br>nstdhdl = 10<br>separate_dhdl_file = yes<br>dh_hist_size = 0<br>dh_hist_spacing = 0.1<br><br>Best<o:p></o:p></p></div></body></html>