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--- howto:gemc [2015/07/14 20:40] – [What is GEMC] 130.18.126.132
+++ howto:gemc [2015/07/14 20:45] – [Sample of input files] 130.18.126.132
@@ Line 7: / Line 7: @@
 ==== Files required to run GEMC====
-In order to run GEMC certain input files are needed; the two main input files for each box {{gemc_nvt_box1.inp.zip}}{{gemc_nvt_box2.inp.zip}}, a topology file{{topology_atoms_wat.psf.zip}} for the particular component, and a bias file that contain information of the approximate potential for that component.{{bias_template.inp.zip}}. For example, we have provided sample files for 64 water molecules.
+In order to run GEMC certain input files are needed; the two main input files for each box {{gemc_nvt_box1.inp.zip}}{{gemc_nvt_box2.inp.zip}}, a topology file{{topology_atoms_wat.psf.zip}} for the particular component, and a bias file that contain information of the approximate potential for that component.{{bias_template.inp.zip}}. For example, we have provided here the sample files for 64 water molecules.
 ==== Sample of input files====
-Starting with the input gem_nvt_box1.inp file first, we note that the location of the basis set file, as well as the potential file, is declared( in this case these two files are present in the current working directory). ''&FORCE_EVAL'' initializes the parameters needed to calculate the energy and forces to describe your system. The ''Quickstep'' method is used in order to declare the use of electronic structure methods.
+Starting with the input gemc_nvt_box1.inp file first, we note that the location of the basis set file, as well as the potential file, is declared(in this case these two files are present in the current working directory). ''&FORCE_EVAL'' initializes the parameters needed to calculate the energy and forces to describe your system. The ''Quickstep'' module is used in order to use of electronic structure methods.
   &FORCE_EVAL
     METHOD Quickstep
@@ Line 25: / Line 25: @@
       SCF_GUESS ATOMIC
     &END SCF
-One can increase the SCF iteration by including the ''MAX_SCF'' command. Adding ''EPS_SCF'' declares the expected SCF convergence. Continuing down the code of the input file, the section shown below details which functional we intend on using, in our case BLYP. We also use the DFTD2 dispersion correction. Additionally, the ''XC_DERIV'' function applies derivatives.
+One can increase the SCF iterations by including the ''MAX_SCF'' function. Also, ''EPS_SCF'' declares the expected SCF convergence. Continuing down the code of the input file, the section shown below details which functional we intend on using, in our case BLYP. We also use the DFTD2 dispersion correction. Additionally, the ''XC_DERIV'' function applies derivatives.
     &XC
       &XC_FUNCTIONAL BLYP