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howto:gemc [2015/07/14 20:50]
130.18.126.132 [Sample of input files]
howto:gemc [2015/07/14 20:54] (current)
130.18.126.132 [Sample of output files]
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 The line ''​RESTART no''​ should only be set to '​no'​ for the initial run, then switched to '​yes'​ after the first simulation run is complete. The line ''​BOX2_FILE_NAME GEMC_NVT_box2.inp''​ gives the file name of the input for Box2 and uses it as a reference such that the two input files are read together. GEMC_NVT_box2.inp has a similar line that references Box 1, for example: ''​BOX2_FILE_NAME GEMC_NVT_box1.inp''​. The line ''​RESTART no''​ should only be set to '​no'​ for the initial run, then switched to '​yes'​ after the first simulation run is complete. The line ''​BOX2_FILE_NAME GEMC_NVT_box2.inp''​ gives the file name of the input for Box2 and uses it as a reference such that the two input files are read together. GEMC_NVT_box2.inp has a similar line that references Box 1, for example: ''​BOX2_FILE_NAME GEMC_NVT_box1.inp''​.
  ==== Sample of output files====  ==== Sample of output files====
-Sample output files for 64 H<​sub>​2</​sub>​O molecules are provided below. +Sample output files for 64 H<​sub>​2</​sub>​O molecules are provided below. ​The input file for Box 1 and Box2 has already been explained above. We additionally include a sample output file,​{{output4.out.zip}}. Information used to calculate the density at the end of the run is towards the end of the file and looks like the following:
-As the input file for Box 1 and Box2 has already been explained above, we will not go into further detail{{gemc_nvt_box1.inp.zip}}{{gemc_nvt_box2.inp.zip}}. We include a topology file,​{{topology_atoms_WAT.psf.zip}}. This file is molecule specific and will change accordingly. We additionally include a sample output file,​{{output4.out.zip}}. Information used to calculate the density at the end of the run is towards the end of the file and looks like the following:+
   |                   BOX 1                      |   |                   BOX 1                      |
   ------------------------------------------------   ------------------------------------------------
howto/gemc.txt · Last modified: 2015/07/14 20:54 by 130.18.126.132