[gmx-users] pressure and temperature for lipid,David

Xavier Periole periole at inka.mssm.edu
Mon Feb 24 02:10:10 CET 2003


you no control of the pressure in your MDRUN :
Pcoupl              =  no

And what David says is that in your output it is
clear that your temperature and pressure are not
the one you want 
>     Kinetic En.   Total Energy    Temperature Pressure (bar)
>     4.88692e+04   -8.31854e+04    4.43307e+02    1.75477e+03
                                     443.3 K        1754.7 Bar

So something is going wrong in your system and it is transferred
in temperature and pressure. That is probably because the are
big forces happening between particles. You have to inspect your
system to find out which part and fix it.


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