timestep=<real>

Time stride for MD simulation integrating

restart

nstep=<int>

How many total steps to go.

Nstepmore=<int>

How many steps more to run.

nprint=<int>

Frequency to print energies to log file

Trjfile=<filename>

Trajectory file name

Frqtrj=<int>

Trajectory write out frequency

FrqNewTrj=<int>

The trajectory will be stored to new file with a MD step mark in file name for every FrqNeqTrj number steps, the default is 0 means no splitting strategy.

Trjfmt=<type name>

Trajectory file format, only Modar or Charmm available currently

Rstfile=<filename>

Restart state file name

Frqrst=<int>

Frequency to save system state (Restart state file) for restarting run

Enefile=<filename>

Energies profile file name

Frqene=<int>

Energies profile write out frequency

Frqresort=<int>

Frequency to do coordinates resorting; this does save time for accessing memory.

Flushlog=<bool>

Flush log file or not, default value is false

Flushene=<bool>

Flush ene file or not

Flushtrj=<bool>

Flush trj file or not

resetStartStep=<bool>

To reset start step to 0.

Tref=<real>

Reset the temperature of bath

Iseed=<int>

Reset the random seed