<div dir="ltr">Hi,<div><br></div><div>As you can see with gmx dump, there are no atom types in any .trr file. So your intended workflow is not the right one.</div><div><br></div><div>Mark</div></div><br><div class="gmail_quote"><div dir="ltr">On Wed, Jul 8, 2015 at 11:07 AM Albert Solernou <<a href="mailto:a.solernou@leeds.ac.uk">a.solernou@leeds.ac.uk</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi all,<br>
I am trying to modify the atom types of a .trr file. More specifically,<br>
I am writing a small program to do that that reads an input .trr file<br>
and writes a new .trr file where, e. g., atom type HA becomes HB. I have<br>
tried to use the XTC library to do so, but although I can read the input<br>
.trr file (positions, velocities...), I cannot find the place where the<br>
atom types are stored.<br>
<br>
Any help?<br>
<br>
Best regards,<br>
Albert<br>
<br>
--<br>
---------------------------------<br>
Dr Albert Solernou<br>
EPSRC Research Fellow,<br>
Department of Physics and Astronomy,<br>
University of Leeds<br>
Tel: +44 (0)1133 431451<br>
<br>
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