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<a class="moz-txt-link-abbreviated" href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a> wrote:<br>
<blockquote type="cite" cite="mid1096719172.8598.12.camel@h32n2fls34o1123.telia.com">
<pre wrap="">On Sat, 2004-10-02 at 13:39, Hector Mrz-Seara Monne wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hello All,
Maybe the question that follow has been posted before but I wasn't
able to find it, then if anyone knows where just told me. My problem
is that my monolayer system is working well, but after a 1.7 ns of
dynamics with a step 1fs I get the following error:
</pre>
</blockquote>
<pre wrap=""><!---->Have you stopped the center of mass motion? Sometimes it ahs to be done
per group (e.g. monolayer and water).</pre>
</blockquote>
This simulation was made in vacuum. Only de monomer here is the *.top file:<br>
<br>
#include "ffgmx.itp"<br>
#include "azo_neutral.itp"<br>
<br>
[ system ]<br>
Neutral monomer Azobenzenos<br>
<br>
[ molecules ]<br>
DRG 225<br>
<br>
<br>
<br>
And the part corresponding to the removal of the translation of CM in the
dyn.mdp is the following:<br>
<br>
; mode for center of mass motion removal<br>
comm-mode = Linear<br>
; number of steps for center of mass motion removal<br>
nstcomm = 1<br>
; group(s) for center of mass motion removal<br>
comm-grps =<br>
<blockquote type="cite" cite="mid1096719172.8598.12.camel@h32n2fls34o1123.telia.com">
<pre wrap="">
Also your temperature is 450 K. Do you have T coupling turned on?</pre>
</blockquote>
I think that something is not working well since in the bath is set to 300
K, in fact I have not notice that before posting my report, as follow in
the dyn.mdp:<br>
<br>
; OPTIONS FOR WEAK COUPLING ALGORITHMS<br>
; Temperature coupling<br>
Tcoupl = berendsen<br>
; Groups to couple separately<br>
tc-grps = System<br>
; Time constant (ps) and reference temperature (K)<br>
tau_t = 0.1<br>
ref_t = 300<br>
; Pressure coupling<br>
Pcoupl = no<br>
Pcoupltype = isotropic<br>
; Time constant (ps), compressibility (1/bar) and reference P (bar)<br>
tau_p = 0.5<br>
compressibility = 4.5e-5<br>
ref_p = 1.0<br>
; Random seed for Andersen thermostat<br>
andersen_seed = 815131<br>
<br>
Have you any sugestion? Thank you David<br>
<blockquote type="cite" cite="mid1096719172.8598.12.camel@h32n2fls34o1123.telia.com">
<pre wrap="">
</pre>
<blockquote type="cite">
<pre wrap=""> Step Time Lambda
1731000 1731.00012 0.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih.
LJ-14
3.07715e+04 6.36605e+03 2.02562e+03 1.27192e+03
2.39194e+04
Coulomb-14 LJ (SR) LJ (LR) Disper. corr. Coulomb
(SR)
-4.35088e+03 -4.18427e+04 -3.79469e+03 -2.96826e+02
-1.61672e+04
Coulomb (LR) Potential Kinetic En. Total Energy
Temperature
3.08142e+02 -1.78960e+03 3.78781e+04 3.60885e+04
4.50009e+02
Pressure (bar)
-4.24753e+02
Large VCM(group rest): 0.00172, -0.00977, -0.00129,
ekin-cm: 4.46633e+00
Large VCM(group rest): 0.00213, -0.00449, 0.00016,
ekin-cm: 1.10213e+00
Large VCM(group rest): 0.00437, -0.00540, -0.00333,
ekin-cm: 2.64588e+00
There were 90 inconsistent shifts. Check your topology
Large VCM(group rest): 0.00420, -0.00470, -0.00106,
ekin-cm: 1.82364e+00
There is anyone that with that information have any idea of what is
going on. I'm sorry but I can't understand this message. Check what of
the topology file. My topology file was made by PRODRG and extended by
me manually, The system are 255 monomers of
8C's-benzene-N=N-benzene-O-3C's-COOH monom in vacum. If you need
anything else just tell me.
Thanks in advance.
Hector Martínez-Seara Monné
Universidad Barcelona
Dpt. Química-Física
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</pre>
</blockquote>
</blockquote>
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