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<DIV><FONT face=Arial size=2>Hi </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Suppose you meant pdb and not pdf.</FONT></DIV>
<DIV><FONT face=Arial size=2>Do you have already the topology for
your molecule?</FONT></DIV>
<DIV><FONT face=Arial size=2>If not, go to PRODRG and build your topology first.
Then change the resname to your own choice. Proceed to pdb2gmx.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Regards,</FONT></DIV>
<DIV><FONT face=Arial size=2>NUno</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV>######################################<BR>Nuno Ricardo Santos Loureiro da
Silva Ferreira<BR>Departamento de Química<BR>Faculdade de Ciências e
Tecnologia<BR>Universidade de Coimbra<BR>3004-535 Coimbra - Portugal<BR>Fax:
+351 239 827703 - <A
href="http://www.biolchem.qui.uc.pt">www.biolchem.qui.uc.pt</A><BR>########################################</DIV>
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<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=eric.germaneau@epfl.ch href="mailto:eric.germaneau@epfl.ch">Eric
Germaneau</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=gmx-users@gromacs.org
href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Monday, February 09, 2004 2:44
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [gmx-users] pdb file
format</DIV>
<DIV><BR></DIV>Hello,<BR><BR>Does someone can explaine to me how to set a pdf
file?<BR>In fact I'm able to get it, but I don't what I should put for the
"resName" column. I'm studing an organic molecular crystal, I use babel to
convert a shelx file, and it put "UNK" for the "resName" column. It
seems that pdb2gmx doesn't like that ...<BR>Thank
you.<BR>Regards,<BR><BR><BR>
Eric Germaneau.<BR><BR>
<DIV class=moz-signature>-- <BR>
<META content="Eric Germaneau" name=author><SPAN
style="FONT-WEIGHT: bold">Eric Germaneau</SPAN><BR><SMALL><SPAN
style="FONT-FAMILY: monospace"><BR></SPAN></SMALL>Assistant
Doctorant<SMALL><BR><BR><A href="http://lcr.epfl.ch">Laboratoire de
Cristallographie</A> <BR>EPFL - SB - IPMC <BR>BSP 518 <BR>CH-1015 Lausanne
<BR>Switzerland <BR><A href="mailto:eric.germaneau@epfl.ch"
mailto="eric.germaneau@ic.unil.ch"><BR>Eric.Germaneau@epfl.ch</A><BR><A
href="http://wwwpeople.unil.ch/eric.germaneau/">http://wwwpeople.unil.ch/eric.germaneau/</A><BR><BR><SPAN
style="FONT-STYLE: italic">Tel.: </SPAN>+41 (0)21 / 6 93 06 36<BR><SPAN
style="FONT-STYLE: italic">Fax.: </SPAN>+41 (0)21 / 6 93 05 04</SMALL>
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