<div dir="ltr">Hi,<div><br></div><div>I added a links to <a href="http://www.gromacs.org/Documentation/Manual">http://www.gromacs.org/Documentation/Manual</a> .</div><div><br></div><div>Roland<br><div class="gmail_extra"><br>
<br><div class="gmail_quote">On Tue, Aug 12, 2014 at 12:45 PM, Roland Schulz <span dir="ltr"><<a href="mailto:roland@utk.edu" target="_blank">roland@utk.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<div dir="ltr">Hi,<div><br></div><div>have you read the documentation at <a href="http://jenkins.gromacs.org/job/Doxygen_Gerrit_5_0/javadoc/html-user/page_analysisframework.xhtml" target="_blank">http://jenkins.gromacs.org/job/Doxygen_Gerrit_5_0/javadoc/html-user/page_analysisframework.xhtml</a> ?</div>
<div><br></div><div>You could use the same method as shown in the example: Have the user of your tool provide the selection. That would make your tool more flexible and is also probably easier to implement. Does that work for you? Or do you have to implement the selection within your tool itself?</div>
<div><br></div><div>Roland</div></div><div class="gmail_extra"><div><div class="h5"><br><br><div class="gmail_quote">On Tue, Aug 12, 2014 at 12:36 PM, Yunlong Liu <span dir="ltr"><<a href="mailto:yliu120@jh.edu" target="_blank">yliu120@jh.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
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Hi Gromacs Developers,<br>
<br>
I am trying to use gromacs library to write my own C/C++ code for trajectory analysis like reading out an arraylist of position data from a single frame within an trajectory. So I am looking for instructions on using the interface provided by gromacs source
code. Specifically, can anyone give me an example on how to make a selection within the C/C++ code, e.g., select out all the C-alpha atom positions from residue number 300-500.<br>
<br>
Thank you.<span><font color="#888888"><br>
Yunlong<br>
<div>-- <br>
<p><font color="blue">========================================<br>
Yunlong Liu, PhD Candidate<br>
Computational Biology and Biophysics<br>
Department of Biophysics and Biophysical Chemistry<br>
School of Medicine, The Johns Hopkins University<br>
Email: <a href="mailto:yliu120@jhmi.edu" target="_blank">yliu120@jhmi.edu</a><br>
Address: 725 N Wolfe St, WBSB RM 601, 21205<br>
========================================<br>
</font></p>
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</blockquote></div><br><br clear="all"><div><br></div></div></div><span class=""><font color="#888888">-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov" target="_blank">cmb.ornl.gov</a><br><a href="tel:865-241-1537" value="+18652411537" target="_blank">865-241-1537</a>, ORNL PO BOX 2008 MS6309
</font></span></div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov">cmb.ornl.gov</a><br>865-241-1537, ORNL PO BOX 2008 MS6309
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