New package DPD-BASIC with pair styles dpd, dpd/tstat, dpd/ext, dpd/ext/tstat

2021-07-01 00:45:21 -04:00
parent 88c8d1a3c6
commit 58196d57f1
31 changed files with 247 additions and 60 deletions
--- a/examples/PACKAGES/dpd-basic/dpdext_tstat/in.cg_spce
+++ b/examples/PACKAGES/dpd-basic/dpdext_tstat/in.cg_spce
@ -0,0 +1,31 @@
+# Coarse-Grained SPC/E Water
+
+variable T   equal 300.0
+variable rc  equal   9.0
+variable rcD equal  10.0
+
+units		 real
+boundary     p p p
+atom_style   atomic
+dimension    3
+newton       on
+comm_modify  vel yes
+
+read_data    cg_spce.data
+
+pair_style	 hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262
+
+pair_coeff   1 1 table cg_spce_table.pot VOTCA ${rc}
+pair_coeff   1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD}
+
+timestep    1.0
+run_style   verlet
+
+velocity all create ${T} 68768932
+
+thermo_style custom step time temp press
+thermo       10
+
+fix 1 all    nve
+
+run	     2000