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<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>-Boundary<span class=GramE>_(</span>ID_IcdbMQDX90xhLRXjdH79qw)--<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>--__--__--<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>Message: 4<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>Date: </span></font><st1:date
Month="3" Day="24" Year="2003"><font size=2 face="Courier New"><span
lang=EN-US style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:
PT-BR'>Mon, 24 Mar 2003</span></font></st1:date><font size=2 face="Courier New"><span
lang=EN-US style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:
PT-BR'> </span></font><st1:time Hour="8" Minute="10"><font size=2
face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:"Courier New";
mso-fareast-language:PT-BR'>08:10:49</span></font></st1:time><font size=2
face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:"Courier New";
mso-fareast-language:PT-BR'> +0100<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>From: <span class=SpellE>Christoph</span>
<span class=SpellE>Freudenberger</span> <<span class=SpellE>christoph.freudenberger@chemie.uni-ulm.de</span>><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>Organization: </span></font><st1:place><st1:PlaceType><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;
font-family:"Courier New";mso-fareast-language:PT-BR'>University</span></font></st1:PlaceType><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'> of </span></font><st1:PlaceName><span
class=SpellE><font size=2 face="Courier New"><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:PT-BR'>Ulm</span></font></span></st1:PlaceName></st1:place><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span style='mso-tab-count:1'> </span>Dear
<span class=SpellE>Christoph</span>,<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-indent:36.0pt;mso-layout-grid-align:none;
text-autospace:none'><font size=2 face="Courier New"><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:PT-BR'>“If
not, do you have the .<span class=SpellE>itp</span>-file already?”<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:36.0pt;mso-layout-grid-align:none;
text-autospace:none'><font size=2 face="Courier New"><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-indent:36.0pt;mso-layout-grid-align:none;
text-autospace:none'><span class=SpellE><font size=2 face="Courier New"><span
lang=EN-US style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:
PT-BR'>Thatīs</span></font></span><font size=2 face="Courier New"><span
lang=EN-US style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:
PT-BR'> the <span class=GramE>problem !!!!!!!!</span> I am starting from the point
zero. I do <span class=GramE>not have</span> neither an equilibrated CHCl3 box nor
the .<span class=SpellE>itp</span> file. How do I do obtain them ???????<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:36.0pt;mso-layout-grid-align:none;
text-autospace:none'><font size=2 face="Courier New"><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:PT-BR'>Thank
you very much for your attention.<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:36.0pt;mso-layout-grid-align:none;
text-autospace:none'><font size=2 face="Courier New"><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:PT-BR'>Best
regards<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:36.0pt;mso-layout-grid-align:none;
text-autospace:none'><span class=SpellE><font size=2 face="Courier New"><span
style='font-size:10.0pt;font-family:"Courier New";mso-ansi-language:PT-BR;
mso-fareast-language:PT-BR'>Tanos</span></font></span><font size=2
face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'> C. C. Franca<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:36.0pt;mso-layout-grid-align:none;
text-autospace:none'><font size=2 face="Courier New"><span style='font-size:
10.0pt;font-family:"Courier New";mso-ansi-language:PT-BR;mso-fareast-language:
PT-BR'>IME – Rio de Janeiro – RJ<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:36.0pt;mso-layout-grid-align:none;
text-autospace:none'><span class=SpellE><font size=2 face="Courier New"><span
style='font-size:10.0pt;font-family:"Courier New";mso-ansi-language:PT-BR;
mso-fareast-language:PT-BR'>Brazil</span></font></span><font size=2
face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>To: </span></font><st1:PersonName><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>gmx-users@gromacs.org</span></font></st1:PersonName><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>Subject: Re: [<span class=SpellE>gmx</span>-users]
CHCl3 (My problem)<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>Reply-To: </span></font><st1:PersonName><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>gmx-users@gromacs.org</span></font></st1:PersonName><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=SpellE><font size=2 face="Courier New"><span lang=EN-US style='font-size:
10.0pt;font-family:"Courier New";mso-fareast-language:PT-BR'>Tanos</span></font></span><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'> C. C</span></font><font size=2
face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>. <span class=SpellE>Fran=E7a</span>
<span class=SpellE>wrote</span>:<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>><span
style='mso-spacerun:yes'> </span>My problem is that I need to perform
some <span class=SpellE>ps</span> of MD at 300 K of a <o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>> =<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>> <span class=GramE>drug</span>
solvated in CHCl3 to compare the results to experimental ones=20 <o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>> obtained from a NMR experiment. But
I do not know yet, how to use <o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>> <span class=SpellE><span
class=GramE>genbo</span></span>=<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>x=20<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>> <span class=GramE>to</span>
build a box of CHCl3 instead of a water box.<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>Do you have an <span class=SpellE><span
class=GramE>equilib</span></span><span class=GramE>.</span> <span class=GramE>chloroform</span>
box already?<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>Then it's just:<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=SpellE><span class=GramE><font size=2 face="Courier New"><span
lang=EN-US style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:
PT-BR'>genbox</span></font></span></span><font size=2 face="Courier New"><span
lang=EN-US style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:
PT-BR'> -cp <span class=SpellE>protein_or_whatever.gro</span> -<span
class=SpellE>cs</span> chcl3_box.gro<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>If not, do you have the .<span
class=SpellE>itp</span>-file already?<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>--=20<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=SpellE><font size=2 face="Courier New"><span lang=EN-US style='font-size:
10.0pt;font-family:"Courier New";mso-fareast-language:PT-BR'>Christoph</span></font></span><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'> <span class=SpellE>Freudenberger</span><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=SpellE><font size=2 face="Courier New"><span lang=EN-US style='font-size:
10.0pt;font-family:"Courier New";mso-fareast-language:PT-BR'>Abt</span></font></span><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>. <span class=SpellE>Organische</span>
<span class=SpellE>Chemie</span> I AK <span class=SpellE>Siehl</span> - <span
class=SpellE>Uni</span> <span class=SpellE>Ulm</span> -Tel: ++49-731-502-2785<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
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