<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Hi Justin,</div><div><br></div><div>thanks,</div><div><br></div><div>that is just initial value, no fluctuation over time.</div><div><br></div><div>yao </div><div><br></div><div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "><div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "><font size="2" face="Arial"><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> Thursday, October 13, 2011 10:24 AM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [gmx-users] where are Density and Volume?<br></font><br>
<br><br>Yao Yao wrote:<br>> Hi Justin,<br>> <br>> It is NVE. Is there a consistent way I can know my D and V?<br>> <br><br>Then you've got the same case as NVT (for these values, anyway) - volume and density are fixed at whatever value they started at. editconf should have printed this somewhere along the way.<br><br>-Justin<br><br>> Thanks,<br>> <br>> Yao<br>> <br>> ------------------------------------------------------------------------<br>> *From:* Justin A. Lemkul <<a ymailto="mailto:jalemkul@vt.edu" href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>><br>> *To:* Yao Yao <<a ymailto="mailto:yao0o@ymail.com" href="mailto:yao0o@ymail.com">yao0o@ymail.com</a>>; Discussion list for GROMACS users <<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>> *Sent:* Thursday, October 13, 2011 9:58 AM<br>> *Subject:* Re: [gmx-users] where are
Density and Volume?<br>> <br>> <br>> <br>> Yao Yao wrote:<br>> > Hi,<br>> ><br>> > I wanna get Density and Volume of my system after simulation.<br>> > I found in tutorials by Justin and kerrigan?, that g_energy -f *.edr -o should work,<br>> > but I do not find in my version 4.5.1 and 4.5.4. That is kind of weird.<br>> ><br>> <br>> Was it an NVT simulation? If so, those terms are not written because they are, by definition, constant.<br>> <br>> -Justin<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]vt.edu | (540) 231-9080<br>> <a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin"
target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>> <br>> ========================================<br>> <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]vt.edu | (540) 231-9080<br><a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><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><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
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