Hi,<div><br></div><div>you can use trjconv for that (or editconf). You probably would want to add some waters though.</div><div><br></div><div>Roland<br><br><div class="gmail_quote">On Thu, Aug 18, 2011 at 2:50 PM, Peter C. Lai <span dir="ltr"><<a href="mailto:pcl@uab.edu">pcl@uab.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Is there anyway I can extract a subset of atoms from a cpt file, like I can<br>
with trjconv operating on a traj file? I want to remove a ligand and still<br>
keep all the remainder of the state information, so I can feed this back<br>
into grompp with a modified topology and "continue" a run without the ligand.<br>
<br>
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Peter C. Lai | University of Alabama-Birmingham<br>
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