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<div><font face="Arial" size="2">Hello All,<br>
<br>
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:<br>
<br>
</font> Step Time Lambda<br>
1731000 1731.00012 0.00000<br>
<br>
Energies (kJ/mol)<br>
Bond Angle Proper Dih. Improper Dih. LJ-14<br>
3.07715e+04 6.36605e+03 2.02562e+03 1.27192e+03 2.39194e+04<br>
Coulomb-14 LJ (SR) LJ (LR) Disper. corr. Coulomb (SR)<br>
-4.35088e+03 -4.18427e+04 -3.79469e+03 -2.96826e+02 -1.61672e+04<br>
Coulomb (LR) Potential Kinetic En. Total Energy Temperature<br>
3.08142e+02 -1.78960e+03 3.78781e+04 3.60885e+04 4.50009e+02<br>
Pressure (bar)<br>
-4.24753e+02<br>
<br>
Large VCM(group rest): 0.00172, -0.00977, -0.00129, ekin-cm:
4.46633e+00<br>
Large VCM(group rest): 0.00213, -0.00449, 0.00016, ekin-cm:
1.10213e+00<br>
Large VCM(group rest): 0.00437, -0.00540, -0.00333, ekin-cm:
2.64588e+00<br>
There were 90 inconsistent shifts. Check your topology<br>
Large VCM(group rest): 0.00420, -0.00470, -0.00106, ekin-cm:
1.82364e+00<br>
<br>
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. <br>
<br>
Thanks in advance.<br>
<br>
Hector Martínez-Seara Monné <br>
<br>
Universidad Barcelona <br>
Dpt. Química-Física <br>
<br>
<br>
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