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  11 <td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>eneconv</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
  12 </TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 4.5<br>
  13 Thu 26 Aug 2010</B></td></tr></TABLE>
  14 <HR>
  15 <H3>Description</H3>
  16 <p>
  17 With <it>multiple files</it> specified for the <tt>-f</tt> option:<br>
  18 Concatenates several energy files in sorted order.
  19 In case of double time frames the one
  20 in the later file is used. By specifying <tt>-settime</tt> you will be
  21 asked for the start time of each file. The input files are taken
  22 from the command line,
  23 such that the command <tt>eneconv -o fixed.<a href="edr.html">edr</a> *.<a href="edr.html">edr</a></tt> should do
  24 the trick. <p>
  25 With <it>one file</it> specified for <tt>-f</tt>:<br>
  26 Reads one energy file and writes another, applying the <tt>-dt</tt>,
  27 <tt>-offset</tt>, <tt>-t0</tt> and <tt>-settime</tt> options and
  28 converting to a different format if necessary (indicated by file
  29 extentions).<p>
  30 <tt>-settime</tt> is applied first, then <tt>-dt</tt>/<tt>-offset</tt>
  31 followed by <tt>-b</tt> and <tt>-e</tt> to select which frames to write.
  32 <P>
  33 <H3>Files</H3>
  34 <TABLE BORDER=1 CELLSPACING=0 CELLPADDING=2>
  35 <TR><TH>option</TH><TH>filename</TH><TH>type</TH><TH>description</TH></TR>
  36 <TR><TD ALIGN=RIGHT> <b><tt>-f</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="edr.html">    ener.edr</a></tt> </TD><TD> Input, Mult. </TD><TD> Energy file </TD></TR>
  37 <TR><TD ALIGN=RIGHT> <b><tt>-o</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="edr.html">   fixed.edr</a></tt> </TD><TD> Output </TD><TD> Energy file </TD></TR>
  38 </TABLE>
  39 <P>
  40 <H3>Other options</H3>
  41 <TABLE BORDER=1 CELLSPACING=0 CELLPADDING=2>
  42 <TR><TH>option</TH><TH>type</TH><TH>default</TH><TH>description</TH></TR>
  43 <TR><TD ALIGN=RIGHT> <b><tt>-[no]h</tt></b> </TD><TD ALIGN=RIGHT> gmx_bool </TD><TD ALIGN=RIGHT> <tt>no    </tt> </TD><TD> Print help info and quit </TD></TD>
  44 <TR><TD ALIGN=RIGHT> <b><tt>-[no]version</tt></b> </TD><TD ALIGN=RIGHT> gmx_bool </TD><TD ALIGN=RIGHT> <tt>no    </tt> </TD><TD> Print version info and quit </TD></TD>
  45 <TR><TD ALIGN=RIGHT> <b><tt>-nice</tt></b> </TD><TD ALIGN=RIGHT> int </TD><TD ALIGN=RIGHT> <tt>19</tt> </TD><TD> Set the nicelevel </TD></TD>
  46 <TR><TD ALIGN=RIGHT> <b><tt>-b</tt></b> </TD><TD ALIGN=RIGHT> real </TD><TD ALIGN=RIGHT> <tt>-1    </tt> </TD><TD> First time to use </TD></TD>
  47 <TR><TD ALIGN=RIGHT> <b><tt>-e</tt></b> </TD><TD ALIGN=RIGHT> real </TD><TD ALIGN=RIGHT> <tt>-1    </tt> </TD><TD> Last time to use </TD></TD>
  48 <TR><TD ALIGN=RIGHT> <b><tt>-dt</tt></b> </TD><TD ALIGN=RIGHT> real </TD><TD ALIGN=RIGHT> <tt>0     </tt> </TD><TD> Only write out frame when t MOD dt = offset </TD></TD>
  49 <TR><TD ALIGN=RIGHT> <b><tt>-offset</tt></b> </TD><TD ALIGN=RIGHT> real </TD><TD ALIGN=RIGHT> <tt>0     </tt> </TD><TD> Time offset for -dt option </TD></TD>
  50 <TR><TD ALIGN=RIGHT> <b><tt>-[no]settime</tt></b> </TD><TD ALIGN=RIGHT> gmx_bool </TD><TD ALIGN=RIGHT> <tt>no    </tt> </TD><TD> Change starting time interactively </TD></TD>
  51 <TR><TD ALIGN=RIGHT> <b><tt>-[no]sort</tt></b> </TD><TD ALIGN=RIGHT> gmx_bool </TD><TD ALIGN=RIGHT> <tt>yes   </tt> </TD><TD> Sort energy files (not frames) </TD></TD>
  52 <TR><TD ALIGN=RIGHT> <b><tt>-scalefac</tt></b> </TD><TD ALIGN=RIGHT> real </TD><TD ALIGN=RIGHT> <tt>1     </tt> </TD><TD> Multiply energy component by this factor </TD></TD>
  53 <TR><TD ALIGN=RIGHT> <b><tt>-[no]error</tt></b> </TD><TD ALIGN=RIGHT> gmx_bool </TD><TD ALIGN=RIGHT> <tt>yes   </tt> </TD><TD> Stop on errors in the file </TD></TD>
  54 </TABLE>
  55 <P>
  56 <H3>Known problems</H3>
  57 <UL>
  58 <LI>When combining trajectories the sigma and E^2 (necessary for statistics) are not updated correctly. Only the actual energy is correct. One thus has to compute statistics in another way.
  59 </UL>
  60 <P>
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