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I hope you mean ./configure --with-qmmm-orca --without-qmmm-gaussian
etc. <br>
<br>
<a class="moz-txt-link-freetext" href="http://wwwuser.gwdg.de/%7Eggroenh/qmmm.html">http://wwwuser.gwdg.de/%7Eggroenh/qmmm.html</a> <br>
<a class="moz-txt-link-freetext" href="http://www.dddc.ac.cn/embo04/practicals/qmmm/qmmmvacuum.html">http://www.dddc.ac.cn/embo04/practicals/qmmm/qmmmvacuum.html</a><br>
<a class="moz-txt-link-abbreviated" href="http://www.google.com">www.google.com</a><br>
etc.<br>
<br>
For MPI, I can't really say as I did not get qm/mm with orca/gmx to
run in parallel yet (using cp2k atm). Maybe someone else can advise
you.<br>
<br>
Cheers,<br>
Micha<br>
<br>
<br>
On 10/11/11 10:49, xi zhao wrote:
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<div>I install gmx : ./configure --without-qmmm-orca
--without-qmmm-gaussian --enable-mpi</div>
<div><font style="BACKGROUND-COLOR: #c7edcc"> then
make </font></div>
<div><font style="BACKGROUND-COLOR: #c7edcc"> make
install </font></div>
<div><font style="BACKGROUND-COLOR: #c7edcc">are it right?</font></div>
<div><br>
<br>
<br>
<a moz-do-not-send="true" class="plink"
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<br>
--- <b>11年11月10日，周四, Micha Ben Achim Kunze <i><a class="moz-txt-link-rfc2396E" href="mailto:ucbtmbk@live.ucl.ac.uk"><ucbtmbk@live.ucl.ac.uk></a></i></b>
写道：<br>
</div>
<blockquote style="BORDER-LEFT: rgb(16,16,255) 2px solid;
PADDING-LEFT: 5px; MARGIN-LEFT: 5px"><br>
发件人: Micha Ben Achim Kunze
<a class="moz-txt-link-rfc2396E" href="mailto:ucbtmbk@live.ucl.ac.uk"><ucbtmbk@live.ucl.ac.uk></a><br>
主题: Re: [gmx-users] orca question and LA<br>
收件人: <a class="moz-txt-link-abbreviated" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
日期: 2011年11月10日,周四,下午4:47<br>
<br>
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<div>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:
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<p style="MARGIN: 0cm 0cm 0pt"
class="yiv410771752MsoNormal"><span
lang="EN-US"><font face="Times New
Roman" size="3">Dear Sir:</font></span>
</p>
<p style="MARGIN: 0cm 0cm 0pt"
class="yiv410771752MsoNormal"><span
lang="EN-US"><font size="3"><font
face="Times New Roman"><span> </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="yiv410771752MsoNormal"><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="yiv410771752MsoNormal"><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="yiv410771752MsoNormal"><span
lang="EN-US"><font face="Times New
Roman" size="3"> </font></span> </p>
<p style="MARGIN: 0cm 0cm 0pt"
class="yiv410771752MsoNormal"><span
lang="EN-US"><font face="Times New
Roman" size="3">Kind regards!</font></span>
</p>
<p style="MARGIN: 0cm 0cm 0pt"
class="yiv410771752MsoNormal"><span
lang="EN-US"><font face="Times New
Roman" size="3"> </font></span><br>
<br>
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