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On 14/06/2011 6:09 PM, Kavyashree M wrote:
<blockquote
cite="mid:BANLkTikBhDSK0_GVVDFjywBzKWUJQR8UAg@mail.gmail.com"
type="cite">Dear users, <br>
<br>
gmxcheck on the .xtc file shows that simulation has run for
100ns<br>
but while calculating energy terms using ener.edr file, it gives
"nan" error - <br>
</blockquote>
<br>
Sounds like you have managed to calculate only on a subset of your
data. I'm guessing that g_energy reports the RMSD as calculated from
a quantity that is updated as the simulation progresses, and when
the input file you're using doesn't correspond to the whole time
interval, that quantity computes wrongly.<br>
<br>
<blockquote
cite="mid:BANLkTikBhDSK0_GVVDFjywBzKWUJQR8UAg@mail.gmail.com"
type="cite"><br>
Energy Average Err.Est. RMSD
Tot-Drift<br>
-------------------------------------------------------------------------------<br>
Temperature 300 9e-05 -nan
-0.000501989 (K)<br>
<br>
Energy Average Err.Est. RMSD
Tot-Drift<br>
-------------------------------------------------------------------------------<br>
Pressure 0.99914 0.027 -nan
0.0174391 (bar)<br>
<br>
Energy Average Err.Est. RMSD
Tot-Drift<br>
-------------------------------------------------------------------------------<br>
Volume 517.755 0.0094 -nan
0.010871 (nm^3)<br>
<br>
Energy Average Err.Est. RMSD
Tot-Drift<br>
-------------------------------------------------------------------------------<br>
Density 1012.53 0.018 -nan
-0.0216399 (kg/m^3)<br>
<br>
Energy Average Err.Est. RMSD
Tot-Drift<br>
-------------------------------------------------------------------------------<br>
Kinetic En. 129266 0.039 -nan
-0.216264 (kJ/mol)<br>
<br>
Energy Average Err.Est. RMSD
Tot-Drift<br>
-------------------------------------------------------------------------------<br>
Potential -710705 62 -nan
-394.425 (kJ/mol)<br>
<br>
Energy Average Err.Est. RMSD
Tot-Drift<br>
-------------------------------------------------------------------------------<br>
Total Energy -581438 62 -nan
-394.641 (kJ/mol)<br>
<br>
Energy Average Err.Est. RMSD
Tot-Drift<br>
-------------------------------------------------------------------------------<br>
Coul-SR:Protein-Protein -26868.2 97 -nan
-674.338 (kJ/mol)<br>
Coul-14:Protein-Protein 28921.7 9.1 -nan
47.6164 (kJ/mol)<br>
Coul-SR:Protein-non-Protein -27393.6 160 -nan
1050.26 (kJ/mol)<br>
Coul-14:Protein-non-Protein 0 0
-nan 0 (kJ/mol)<br>
Coul-SR:non-Protein-non-Protein -742644 92 -nan
-622.378 (kJ/mol)<br>
Coul-14:non-Protein-non-Protein 0 0
-nan 0 (kJ/mol)<br>
<br>
an number of data points is only 1978700 compared to actual data
points<br>
of 5000001. where could be the error? and is it possible to get
the missing data<br>
points? <br>
</blockquote>
<br>
You can't get the missing data from the file from which it is
missing. Whether you have any other files is something only you
know.<br>
<br>
Also, 5000000 data points from 100ns is collecting data far too
often for most purposes. Quantities from adjacent time steps are
strongly correlated, and gathering extra data points that are highly
correlated with existing data points gains correspondingly little.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:BANLkTikBhDSK0_GVVDFjywBzKWUJQR8UAg@mail.gmail.com"
type="cite">Thanks <br>
With regards<br>
M. Kavyashree<br>
<br>
<div class="gmail_quote">On Tue, Jun 14, 2011 at 11:54 AM,
Kavyashree M <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:hmkvsri@gmail.com">hmkvsri@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">Dear users,<br>
<br>
In one of the simulations I have run, I have transfered<br>
it from one system to another so some data points were missing<br>
what I should do now. how to find which data points are
missing?<br>
<br>
Thank you<br>
With regards<br>
<font color="#888888">M. Kavyashree<br>
</font></blockquote>
</div>
<br>
</blockquote>
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