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--- howto:gemc [2015/07/14 20:50] – [Sample of input files] 130.18.126.132
+++ howto:gemc [2020/08/21 10:15] – external edit 127.0.0.1
@@ Line 79: / Line 79: @@
 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 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                      |
   ------------------------------------------------