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Hi,<br><br>g_rdf -xy does not do what you want.<br>It determines rdf's using only the x and y components of the distance and averages over z.<br>g_rdf hangs probably because you use -nbin 100, which sets bins with a width of 100 nm<br>(and not 100 bins as you probably thought).<br>There is currently no Gromacs tools which can easily do what you want.<br><br>Berk<br><br><hr id="stopSpelling">Date: Mon, 18 May 2009 16:12:16 +0800<br>From: hyxiao@mail.ipc.ac.cn<br>To: gmx-users@gromacs.org<br>Subject: [gmx-users] g_rdf -xy<br><br>
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<div>Dear gmx-users,</div>
<div> </div>
<div>I simulate a vapor/water/decane/vapor interface
system. The interface is xy plane. I want to
analysis water structure at the interface using g_rdf program
along z axis with -xy parameter. But the calculation is
hanged as the following:</div>
<div> </div>
<div>Select a reference group and 1 group<br>Group 0
( OW) has 2508
elements<br>Group 1
( HW*) has 5016
elements<br>Select a group: 0<br>Selected 0: 'OW'<br>Select a group: 0<br>
Selected 0: 'OW'<br>trn version: GMX_trn_file (single precision)<br>Skipping
frame 3000 time 4100.000 </div>
<div> </div>
<div> </div>
<div>I used the following the operation</div>
<div>g_rdf -f -s -n -bin 100 -xy -o </div>
<div> </div>
<div>Is the runing normal? </div>
<div>Please give me some suggestion. Thanks a lot!</div>
<div> </div>
<div>H.Y. Xiao</div>
<div> <br> </div></font><br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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