Hi Hui,
Please see attached files.
The files are:
"WaterinaBox2.c" needs to be compiled. I wrote this in C in a linux box.
"Water.dat" is the output from WaterinaBox2.c with 1000 water molecules.
"in.H2O" is the corresponding Lammps input file for TIP3P with shake and
PPPM. This was used together with Polystyrene Sulfonate simulation that is
why the special bonds is in amber. The simulation is NPT with Nose-Hoover
thermostat and time step is 1.0 femto seconds.I was able to run this and
retrieved the density of water at 300K so I assume that this is correct.
Just check to make sure.
Have a nice weekend too!
Jan-Michael Carrillo
WaterinaBox2.c (8.24 KB)
in.H2O (976 Bytes)
Water.dat (186 KB)