tutorial-2b.xml
576c6315c7f1efficient_neuronet

tutorial-2b.xml
View Options

			<simulation verbosity='high'>
			<initialize nbeads='4'>
			<file mode='chk'> tutorial-1_RESTART </file>
			</initialize>
			<output prefix='tut2b'>
			<properties filename='md' stride='1'> [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, potential{kelvin}, kinetic_cv{kelvin}, pressure_cv{megapascal}, volume ] </properties>
			<properties filename='force' stride='20'> [atom_f{piconewton}(atom=0;bead=0)] </properties>
			<trajectory filename='pos' stride='100' format='pdb' cell_units='angstrom'> positions{angstrom} </trajectory>
			<checkpoint filename='checkpoint' stride='1000' overwrite='True'/>
			</output>
			<total_steps>100000</total_steps>
			<prng> <seed> 31415 </seed> </prng>
			<forces>
			<socket mode="inet">
			<address>localhost</address>
			<port> 31415 </port>
			</socket>
			</forces>
			<ensemble mode='npt'>
			<barostat mode='isotropic'>
			<thermostat mode='langevin'>
			<tau units='femtosecond'> 250 </tau>
			</thermostat>
			<tau units='femtosecond'> 250 </tau>
			</barostat>
			<thermostat mode='pile_g'>
			<tau units='femtosecond'> 25 </tau>
			</thermostat>
			<timestep units='femtosecond'> 1 </timestep>
			<temperature units='kelvin'> 25 </temperature>
			<pressure> 0 </pressure>
			</ensemble>
			</simulation>