<br><br><div class="gmail_quote">On Fri, Feb 3, 2012 at 2:38 PM, Mark Abraham <span dir="ltr"><<a 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><br>