<br><br><div class="gmail_quote">On Mon, May 9, 2011 at 6:28 PM, Mark Abraham <span dir="ltr"><<a 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 10/05/2011 12:50 AM, maria goranovic wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear experts<br>
<br>
I have a protein simulation in a water box. I now want to write a trajectory containing only the protein, and water molecules within 5 Angstroms of the protein, with the water list being updated each time step. How can one do this? Appreciate the help<br>
</blockquote>
<br></div>
g_select is useful for "dynamic" selections of this type. g_select -select "help" can give examples and such.<br>
<br>
I'd hope it's been designed so that then using trjconv to extract such selections works, but I can't think how, having not ever tried.<br></blockquote><div>g_select writes out one index group per time frame. But trjconv can't use a different index group for each frame. Thus it can't be used to write out a trajectory with those atoms for each frame. Part of the problem is that the trajectory format doesn't support different number of atoms for different frames. </div>
<div>What is possible is writing a small script around trjconv to produce one gro/trr file per frame with only those atoms.</div><div><br></div><div>Roland</div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<br>
Mark<br><font color="#888888">
-- <br></font><div><div></div><div class="h5">
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