<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div>Thanks Justin,<br><br>but I did not find them, what I found are Vir-XY, YZ, XX,....<br>Are these the same as Box-X, Y, Z, or perhaps can be converted to?<br>Btw, I am using 4.0.7 version.<br><br>One more Q', I saw your great gromacs tutorial@VT, but I am kinda confused you used both NPT and NVT in position restraint step,<br>while 'official' tutorial by <span class="f">JE Kerrigan only used NPT, would that affect the final results?</span> Sorry, newbie here.<br><br>Best,<br><br>Juju<br><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Justin A. Lemkul <jalemkul@vt.edu><br><b><span
style="font-weight: bold;">To:</span></b> Discussion list for GROMACS users <gmx-users@gromacs.org><br><b><span style="font-weight: bold;">Sent:</span></b> Fri, August 13, 2010 3:23:40 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [gmx-users] Check V for NVT<br></font><br>
<br><br>Rama G wrote:<br>> Hi Gmx users,<br>> <br>> I am using 4.0.X version of Gromacs and doing a NVT simulation. Now I wanna check if the Volume is constant after the simulation.<br>> I tried g_energy but did not find "Volume" in the pool of the options. Can anyone help me?<br>> <br><br>Box-X, -Y, and -Z are in the .edr file. From these, you can calculate the volume.<br><br>-Justin<br><br>> Thanks,<br>> <br>> Juju<br>> <br><br>-- ========================================<br><br>Justin A. Lemkul<br>Ph.D. Candidate<br>ICTAS Doctoral Scholar<br>MILES-IGERT Trainee<br>Department of Biochemistry<br>Virginia Tech<br>Blacksburg, VA<br>jalemkul[at]<a target="_blank" href="http://vt.edu">vt.edu</a> | (540) 231-9080<br><span><a target="_blank" href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a></span><br><br>========================================<br>--
gmx-users mailing list <a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><span><a target="_blank" href="http://lists.gromacs.org/mailman/listinfo/gmx-users">http://lists.gromacs.org/mailman/listinfo/gmx-users</a></span><br><span>Please search the archive at <a target="_blank" href="http://www.gromacs.org/search">http://www.gromacs.org/search</a> before posting!</span><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><span>Can't post? Read <a target="_blank" href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</a></span><br></div></div>
</div><br>
</body></html>