28 lines
970 B
XML
28 lines
970 B
XML
<simulation>
|
|
<initialize nbeads='32'>
|
|
<file mode='pdb'> water_298K.pdb </file>
|
|
<velocities mode="thermal" units='kelvin'> 298 </velocities>
|
|
</initialize>
|
|
<output prefix='rpc'>
|
|
<properties stride='1' filename='out'> [ step, time{picosecond}, conserved, temperature{kelvin}, kinetic_cv, potential, pressure_cv{megapascal}] </properties>
|
|
<trajectory filename='pos' stride='20'> positions </trajectory>
|
|
</output>
|
|
<total_steps>500000</total_steps>
|
|
<prng><seed>32346</seed></prng>
|
|
<forces>
|
|
<socket mode='unix'>
|
|
<address>rpc_short</address>
|
|
</socket>
|
|
<socket mode='unix' nbeads='5'>
|
|
<address> rpc_long </address>
|
|
</socket>
|
|
</forces>
|
|
<ensemble mode='nvt'>
|
|
<thermostat mode='svr'>
|
|
<tau units='femtosecond'>25</tau>
|
|
</thermostat>
|
|
<timestep units='femtosecond'> 0.25</timestep>
|
|
<temperature units='kelvin'>298</temperature>
|
|
</ensemble>
|
|
</simulation>
|