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Hey there,<br>
<br>
my last mail got stuck as it was a bit too large it seems. As I
wrote earlier there should be NO coordinates in the infofile... It
looks like you have a problem with gmx not preparing a correct .inp
file which should include keywords from the infofile, the
coordinates of the QMsubsystem and pointcharges (depending on the
method you use). Are you sure everything is compiled correct and
that you specified your virtual atoms correctly for your force field
(and with correct positions/constrains)? Have a look if gmx actually
creates an .inp file and if yes what it includes.<br>
<br>
Again, you should go through Gerrit's tutorials, they should get you
going. There are also instructions on how to set up LAs for
different force fields.<br>
<br>
Cheers,<br>
Micha<br>
On 10/11/11 01:19, xi zhao wrote:
<blockquote
cite="mid:1320887994.51252.YahooMailClassic@web15106.mail.cnb.yahoo.com"
type="cite">
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<p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span
lang="EN-US"><font face="Times New Roman" size="3">Dear
Sir:</font></span>
</p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span
lang="EN-US"><font size="3"><font face="Times New
Roman"><span style="mso-spacerun: yes"> </span>How
to write a correct BASENAME.ORCAINFO file?
According to the <span style="COLOR: black">instruction
“</span>In the ORCAINFO-file the method, basis
set and all other ORCA-specific keywords must be
given.” It means that BASENAME.ORCAINFO may not
contain coordinates of QMatoms part, but when
groamcs-ORCA runs , it has errors: Calling
'/home/user/orca_x86_64_exe_r2131/orca pyp_qm.inp
>> pyp_qm.out'</font></font></span>
</p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span
lang="EN-US"><font face="Times New Roman" size="3">No
atoms to convert in Cartesian2Internal" ; </font></span>
</p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span
lang="EN-US"><font face="Times New Roman" size="3">When
BASENAME.ORCAINFO has coordinates of QMatoms part,
ORCA cannot recognizes the LA (gromacs dummy atom)
in the QMatoms , how to deal with LA , delete LA in
the BASENAME.ORCAINFO? In fact, the stand-alone
version of Orca can normally calculates it. Of
course, LA must modified!</font></span>
</p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span
lang="EN-US"><!--?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /--><o:p><font
face="Times New Roman" size="3"> </font></o:p></span>
</p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span
lang="EN-US"><font face="Times New Roman" size="3">Kind
regards!</font></span>
</p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span
lang="EN-US"><o:p><font face="Times New Roman"
size="3"> </font></o:p></span><br>
<br>
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