[Openmd-users] OpenMD stuntDoubles and visualizing the result

[Dan Gezelter]

> Sir will the documentation page 
> 
> http://openmd.org/wp-content/docs/code/class_open_m_d_1_1_fluctuating_charge_n_v_t.html#ab28c65a0dba1663f9e28cef2f0a905cd
> 
> provide the meanings or comments on all the command lines in the software. 


Dear Kasun,

  If you want to delve into the code to look at parameter options for OpenMD input files, the best place to start might be here:

http://openmd.org/wp-content/docs/code/_globals_8cpp_source.html

The class you linked to is a fluctuating charge integrator, and probably won't be of much help.

> 
> Actually thing that I need is to model the Au Nona-particle immersed in a water box. and to observe the changers with time. It only write one file after the simulation. Is there a method to dump more files with in equal time frame.

Perhaps the best way to start is to create the nanoparticle first, then build separately a water box of the correct size and density.   The "waterBoxer" program can help get you started with this.  After you equilibrate the nanoparticle and water box independently, you can combine the two files with the "md-solvator" program.

The "sampleTime" parameter controls the interval between configurations that are written to the dump file.  The eor file always contains a copy of the last configuration written to the dump file.

Best regards,

 --Dan Gezelter

***********************************************
  J. Daniel Gezelter
  Associate Professor
  Department of Chemistry and Biochemistry
  251 Nieuwland Science Hall
  University of Notre Dame
  Notre Dame, IN 46556-5670

  phone:  +1 (574) 631-7595
  e-mail: gezelter at nd.edu
  web:    http://www.nd.edu/~gezelter
************************************************