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On 4/02/2012 1:10 AM, Chrisostomos Batistakis wrote:
<blockquote
cite="mid:CANUMDh8Xn33M_ZkkuFagiBUxDJ66iySVtOZyc7hXoJvJqBZh3w@mail.gmail.com"
type="cite"><br>
<br>
<div class="gmail_quote">On Fri, Feb 3, 2012 at 2:38 PM, Mark
Abraham <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>
<div class="h5"> On 4/02/2012 12:34 AM, Chrisostomos
Batistakis wrote:
<blockquote type="cite">Dear all<br>
<br>
I would like to calculate the total density vs time in
my system during an NPT simulation. I read the manual
that I have to use the g_energy command in order to do
that. My problem is that when I am running:<br>
<b><i><br>
g_energy -f </i><i>a.edr </i></b><b><i>-s </i><i>b.tpr
</i></b><b><i>-o </i><i>c.xvg</i></b><br>
<br>
it gives me only these options:<br>
<br>
<i>Select the terms you want from the following list
by<br>
selecting either (part of) the name or the number or
a combination.<br>
End your selection with an empty line or a zero.<br>
-------------------------------------------------------------------<br>
1 LJ-(SR) 2 Coulomb-(SR) 3
Position-Rest. 4 Potential <br>
5 Kinetic-En. 6 Total-Energy 7
Conserved-En. 8 Temperature <br>
9 Pressure 10 Constr.-rmsd 11
Vir-XX 12 Vir-XY <br>
13 Vir-XZ 14 Vir-YX 15
Vir-YY 16 Vir-YZ <br>
17 Vir-ZX 18 Vir-ZY 19
Vir-ZZ 20 Pres-XX <br>
21 Pres-XY 22 Pres-XZ 23
Pres-YX 24 Pres-YY <br>
25 Pres-YZ 26 Pres-ZX 27
Pres-ZY 28 Pres-ZZ <br>
29 #Surf*SurfTen 30 Mu-X 31
Mu-Y 32 Mu-Z <br>
33 T-System </i><br>
<br>
<br>
Can anybody help me? <br>
</blockquote>
<br>
</div>
</div>
That's from an NVT simulation.<span class="HOEnZb"><font
color="#888888"><br>
<br>
Mark<br>
</font></span></div>
<br>
<br>
</blockquote>
<div><br>
Oh, sorry, I didn't imagine that it gives different options
when doing NVT or NPT. <br>
I really apologise :-)<br>
</div>
</div>
</blockquote>
<br>
No problem :) mdrun only writes relevant information, which can be
valuable if you're producing terabytes of data from a a simulation!
So no box size when it is constant :)<br>
<br>
Mark<br>
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