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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Dear Andre, I read <span class=GramE>your</span> posting
some time ago, and I thought of that option, but I would also like to read in
velocities and I think that you cannot write velocities into your <span
class=SpellE>xtc</span> files can you?<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I just found on the web that there is a package called FXDR
that one can compile and have <span class=SpellE><span class=GramE>fortran</span></span>
access to <span class=SpellE>xdr</span> routines.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>If I knew exactly what is written into the <span
class=SpellE>trr</span> files (in <span class=SpellE><span class=GramE>fortran</span></span>
format) I could probably write a <span class=SpellE>trr</span> reader/writer myself
and contribute it.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>It must be nice and warm there in </span></font><st1:country-region><st1:place><font
  size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>Brazil</span></font></st1:place></st1:country-region><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'> (or better <span
class=SpellE>Brasil</span>) now, it&#8217;s snowing here in </span></font><st1:State><st1:place><font
  size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>Iowa</span></font></st1:place></st1:State><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Cheers,<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Claudio.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>On </span></font><st1:date Month="12" Day="3" Year="2003"><font
 size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>Wed, 3 Dec
 2003</span></font></st1:date><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>, Claudio J. Margulis wrote:<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>&gt;<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>&gt; To come to these results I had to do a lot of <span
class=SpellE>trjconv</span> into <span class=SpellE>gro</span> files and<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>&gt; <span class=GramE>then</span> a bunch of <span
class=SpellE>perl</span>. It would be very helpful to me if I knew exactly<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>&gt; <span class=GramE>what</span> goes into the <span
class=SpellE>trr</span> files so that I could try to find some <span
class=SpellE>xdr</span> reader<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>&gt; <span class=GramE>in</span> <span class=SpellE>fortran</span>
(which I am more comfortable with than C) and I could pull<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>&gt; <span class=GramE>out</span> the data.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>&gt; Does anybody have a <span class=SpellE><span
class=GramE>fortran</span></span> program that reads <span class=SpellE>trr</span>
files?<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>&gt; If not, can anybody point out to the <span
class=SpellE>xdr</span> decoding routines in <span class=SpellE><span
class=GramE>fortran</span></span>?<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>&gt; <span class=GramE>and</span> also to the exact data
that is written into the <span class=SpellE>trr</span> files?<o:p></o:p></span></font></p>

<p class=MsoNormal><span class=GramE><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>dear</span></font></span><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'> <span
class=SpellE>claudio</span>,<o:p></o:p></span></font></p>

<p class=MsoNormal><span class=GramE><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>a</span></font></span><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'> couple of months
ago I also asked if anybody could<o:p></o:p></span></font></p>

<p class=MsoNormal><span class=GramE><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>point</span></font></span><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'> me out to
some <span class=SpellE>fortran</span> routine to read <span class=SpellE>trr</span>
files.<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I got some answers at the time and I have chosen to<o:p></o:p></span></font></p>

<p class=MsoNormal><span class=GramE><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>use</span></font></span><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'> the I/O
subroutines of </span></font><st1:City><st1:place><font size=2 face=Arial><span
  style='font-size:10.0pt;font-family:Arial'>Concord</span></font></st1:place></st1:City><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>, the
analyses program<o:p></o:p></span></font></p>

<p class=MsoNormal><span class=GramE><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>of</span></font></span><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'> Bert de <span
class=SpellE>Groot</span>. In fact it reads and writes in <span class=SpellE>xtc</span><o:p></o:p></span></font></p>

<p class=MsoNormal><span class=GramE><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>format</span></font></span><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>, not in <span
class=SpellE>trr</span>, but that's not a problem at all.<o:p></o:p></span></font></p>

<p class=MsoNormal><span class=GramE><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>check</span></font></span><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'> it out at:<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>http://www.mpibpc.gwdg.de/abteilungen/071/bgroot/concoord.html<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>(I hope the link is still updated)<o:p></o:p></span></font></p>

<p class=MsoNormal><span class=GramE><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>cheers</span></font></span><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>,<o:p></o:p></span></font></p>

<p class=MsoNormal><span class=SpellE><span class=GramE><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'>andre</span></font></span></span><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>'<o:p></o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;mso-no-proof:yes'>-----------------------------------------------------------------------------------------</span></font><span
style='mso-no-proof:yes'><o:p></o:p></span></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;mso-no-proof:yes'>Claudio J. Margulis</span></font><span
style='mso-no-proof:yes'><o:p></o:p></span></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;mso-no-proof:yes'>Assistant Professor</span></font><span
style='mso-no-proof:yes'><o:p></o:p></span></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;mso-no-proof:yes'>Department of Chemistry</span></font><span
style='mso-no-proof:yes'><o:p></o:p></span></p>

<p class=MsoNormal><st1:place><st1:PlaceType><font size=2 face=Arial><span
  style='font-size:10.0pt;font-family:Arial;mso-no-proof:yes'>University</span></font></st1:PlaceType><font
 size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial;mso-no-proof:
 yes'> of </span></font><st1:PlaceName><font size=2 face=Arial><span
  style='font-size:10.0pt;font-family:Arial;mso-no-proof:yes'>Iowa</span></font></st1:PlaceName></st1:place><span
style='mso-no-proof:yes'><o:p></o:p></span></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;mso-no-proof:yes'>319 CB</span></font><span style='mso-no-proof:
yes'><o:p></o:p></span></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;mso-no-proof:yes'>319-335-0615 (office)</span></font><span
style='mso-no-proof:yes'><o:p></o:p></span></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;mso-no-proof:yes'><a
href="http://www.uiowa.edu/~chemdept/faculty/margulis/index.html">http://www.uiowa.edu/~chemdept/faculty/margulis/index.html</a></span></font><span
style='mso-no-proof:yes'><o:p></o:p></span></p>

<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;mso-no-proof:yes'>-----------------------------------------------------------------------------------------</span></font><o:p></o:p></p>

<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p>&nbsp;</o:p></span></font></p>

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