From: hackbard Date: Fri, 17 Aug 2007 11:54:46 +0000 (+0200) Subject: initial checkin for config.default (prepare new md.c to parse config files) X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=f142b360622fc2f3aa9088946fdcb9ef774905b0;p=physik%2Fposic.git initial checkin for config.default (prepare new md.c to parse config files) --- diff --git a/config.default b/config.default new file mode 100644 index 0000000..b9834a7 --- /dev/null +++ b/config.default @@ -0,0 +1,53 @@ +# default configuration for a molecular dynamics run + +# +# molecular dynamic variables +# + +# delta t in fs +DELTA_T 1.0 + +# temperature in kelvin +TEMP 298.0 + +# t/p control +BER_THERMO 1 +BER_BARO 0 + +# +# lattice & atoms +# + +# lattice/atom type +L_TYPE DIAMOND Si C + +# lattice constant in angstrom +L_CONSTANT 4.359 + +# lattice offset in lattice constants +L_OFFSET 0.125 + +# fixed atoms +FX 0 0 +FY 0 0 +FZ 0 0 + +# atoms coupled to heat bath +HX 0 0 +HY 0 0 +HZ 0 0 + +# +# simulation cell +# + +# size in lattice constants +LC_COUNT_X 10 +LC_COUNT_Y 10 +LC_COUNT_Z 10 + +# periodic boundary conditions +PER_BOUND_X 1 +PER_BOUND_Y 1 +PER_BOUND_Z 1 +