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On 12/06/2012 9:14 PM, rama david wrote:
<blockquote
cite="mid:CAD=-SYH8Yhzn4bYB-TmreZ-YLB=RsA-MYySCif1=9W11106F1Q@mail.gmail.com"
type="cite"><br>
<br>
<div class="gmail_quote">On Tue, Jun 12, 2012 at 4:40 PM, rama
david <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:ramadavidgroup@gmail.com" target="_blank">ramadavidgroup@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Hi Gromacs Friends,<br>
<br>
I did NPT for 100 ps with folowing parameter <br>
<br>
; Temperature coupling is on<br>
tcoupl = V-rescale ; modified Berendsen thermostat<br>
tc-grps = Protein Non-Protein ; two coupling groups
- more accurate<br>
tau_t = 0.1 0.1 ; time constant, in ps<br>
ref_t = 310 310 ; reference temperature, one for
each group, in K<br>
; Pressure coupling is on<br>
pcoupl = Parrinello-Rahman ; Pressure coupling on in
NPT<br>
pcoupltype = isotropic ; uniform scaling of box vectors<br>
tau_p = 2.0 ; time constant, in ps<br>
ref_p = 1.0 ; reference pressure, in bar<br>
<br>
<br>
I got foolowing result by using g_energy <br>
<br>
Energy Average Err.Est. RMSD
Tot-Drift<br>
-------------------------------------------------------------------------------<br>
Pressure -3.99675 0.66 518.604
-2.89716 (bar)<br>
<br>
<br>
Is it is right??<br>
Is the system is equilibrated or I need to give more time
?????<br>
</blockquote>
</div>
I am worried because of avg is -ve ...<br>
</blockquote>
<br>
The sign reflects the tendency of the system to expand or contract.
No big deal. Also, as Justin said, this value is not significantly
different from your reference value. See <a
href="http://www.gromacs.org/Documentation/Terminology/Pressure">http://www.gromacs.org/Documentation/Terminology/Pressure</a><br>
<br>
Mark<br>
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