<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>I read g_select -select 'help all' and I understand nothing of that. <br></div><div><br></div><div>In general one have a molecule (valences closed by hydrogen) and a water box around it. How to select only the protein with the first water layers, say one layer? </div><div><br></div><div>Please give me an example how to do this with gromacs. I read the examples in g_select -select 'help all' and I have no Idea what they are talking about. <br></div><div><br></div><div>Thanks for help</div><div>Greetings</div><div>Lara</div><div><br></div><div><br></div><span></span><div><span></span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr
size="1"> <b><span style="font-weight:bold;">Von:</span></b> Mark Abraham <Mark.Abraham@anu.edu.au><br> <b><span style="font-weight: bold;">An:</span></b> Discussion list for GROMACS users <gmx-users@gromacs.org> <br> <b><span style="font-weight: bold;">Gesendet:</span></b> 19:26 Mittwoch, 11.April 2012<br> <b><span style="font-weight: bold;">Betreff:</span></b> Re: [gmx-users] File editing - only one layer of water around a molecule<br> </font> </div> <br>On 12/04/2012 3:24 AM, Justin A. Lemkul wrote:<br>> <br>> <br>> Lara Bunte wrote:<br>>> Could you please give how g_select is used?<br><br>Reading g_select -h might have led you to try g_select -select 'help'<br><br>>> Is there a tutorial for that?<br>>> <br>> <br>> g_select -select 'help all'<br>> <br>> The information contained therein is very extensive, so be sure to read it thoroughly. It will fill several terminal windows explaining the
syntax and providing examples.<br><br>... and search Google for some examples.<br><br>Mark<br>-- gmx-users mailing list <a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>Please don't post (un)subscribe requests to the list. Use the www interface or send it to <a ymailto="mailto:gmx-users-request@gromacs.org" href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br><br><br> </div> </div> </div></body></html>