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<TITLE>question about the gpr format</TITLE>
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<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">Dear Ghemical experts,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">I have two questions a</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri">bout</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri"> the gpr format</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri">.</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">1) </FONT></SPAN><SPAN LANG="en-gb"></SPAN><SPAN LANG="en-gb"></SPAN><SPAN LANG="en-gb"></SPAN><SPAN LANG="en-gb"> <FONT FACE="Calibri">I have two ways of producing a .gpr, one way is directly from Ghemical, and I obtain this:</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"></SPAN><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">!Header gpr 100</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">!Info 1</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">!Atoms 39</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">0 6 +0 4096 </FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">1 6 +0 4096 </FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">2 6 +0 4096 </FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">3 6 +0 4096 </FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">4 6 +0 4096 </FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">5 6 +0 4096 </FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">6 6 +0 4096 </FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">………..</FONT></SPAN><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">The other way is my converting a .pdb file into a .gpr and I obtain this:</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">!Header gpr 100</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri"></FONT></SPAN><SPAN LANG="en-gb"> </SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">!Info 1</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">!Atoms 39</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">0 6</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">1 6</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">2 6</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">3 6</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">4 6</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">5 6</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">6 6</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">7 6</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">8 6</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">…………</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">As you can see in the first way I obtain</FONT></SPAN><SPAN LANG="en-gb"> <FONT FACE="Calibri">some extra characters</FONT></SPAN><SPAN LANG="en-gb"> <FONT FACE="Calibri">“</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri">+0 4096</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri">”</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri">. Can someone explain to me what they represent, what</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri">’</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri">s their role?</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">2) </FONT></SPAN><SPAN LANG="en-gb"></SPAN><SPAN LANG="en-gb"></SPAN><SPAN LANG="en-gb"> <FONT FACE="Calibri">The second question is about atom names. Is there a way to</FONT></SPAN><SPAN LANG="en-gb"> <FONT FACE="Calibri">carry on</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri"></FONT></SPAN><SPAN LANG="en-gb"> <FONT FACE="Calibri">atoms</FONT></SPAN><SPAN LANG="en-gb"> <FONT FACE="Calibri">labels</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri"> from the pdb</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri">,</FONT></SPAN><SPAN LANG="en-gb"> <FONT FACE="Calibri">or to input them into the gpr</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri"> format</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri">?</FONT></SPAN><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"></SPAN><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">C1, C2, C3, and then H1 and O1 connected to C1, HO1 connected to O1</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri">…</FONT></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri">..</FONT></SPAN><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">Thanks in advance, Silvia</FONT></SPAN><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"></SPAN><SPAN LANG="en-gb"></SPAN><SPAN LANG="en-gb"><FONT FACE="Calibri">Silvia Imberti</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">Instrument Scientist</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">ISIS neutron and muon source </FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><FONT FACE="Calibri">Rutherford App</FONT><FONT FACE="Calibri">leton Laboratory</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-gb"><B></B></SPAN><B><SPAN LANG="en-gb"></SPAN></B></P>
<P DIR=LTR><SPAN LANG="en-gb"></SPAN></P>
<br><p>--
<BR>Scanned by iCritical.
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