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On 8/12/2011 2:54 PM, Chandan Choudhury wrote:
<blockquote
cite="mid:CAHESojzckt-R-JQOBz_zVVPUZeQ=JcCoqTEsrdk3cx=WeCmuFA@mail.gmail.com"
type="cite">Thanks everyone for the responses. I should have
framed my question much more precisely. I am trying to use the
template.c code of (gmx_4.0.7) and within this, I want to take
care of PBC. To do this, I should be having the knowledge of box
dimensions. How can this done?</blockquote>
<br>
Check out the code of g_bond or g_dist to see how to get access to
the box information from the trajectory, and how that might be used.
Note that it's important to get the data from the trajectory frame
rather than the .tpr when the former varies, and I am not sure that
the code of those tools does this correctly at the moment, or in
4.0.7 (see <a href="http://redmine.gromacs.org/issues/834">http://redmine.gromacs.org/issues/834</a>).<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CAHESojzckt-R-JQOBz_zVVPUZeQ=JcCoqTEsrdk3cx=WeCmuFA@mail.gmail.com"
type="cite">
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<div>I also know that the g_energy prints the box vector with the
simulation time. But, trjconv -dump also writes the box vectors
in the pdb file. </div>
<div><br>
</div>
<div>Chandan<br clear="all">
<br>
--<br>
Chandan kumar Choudhury<br>
NCL, Pune<br>
INDIA<br>
<br>
<br>
<div class="gmail_quote">On Thu, Dec 8, 2011 at 3:33 AM, Mark
Abraham <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div class="im">On 8/12/2011 4:36 AM, Chandan Choudhury
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Dear gmx_users,<br>
<br>
I am using gmx_4.0.7. I need to print the box vectors
from the trajectory of a simulated system. How can this
be achieved? Can someone help me out?<br>
</blockquote>
<br>
</div>
g_energy on the .edr file (assuming that the vectors
actually vary).<span class="HOEnZb"><font color="#888888"><br>
<br>
Mark</font></span>
<div class="HOEnZb">
<div class="h5"><br>
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