Dear all,
Does anyone know how fix npt pressure should be set? Is the following setting reasonable for a simple protein MD?
fix 1 all npt 300 300 500 xyz 0 0 500
Thank you for your attention,
Xiuping Tao
Xiuping,
Your parameters look fine for a generic solvated
protein system of 1000 atoms or more. If your system
is smaller than that or not solvated, you might try
larger time constants or switching to nvt. See also:
http://www.cs.sandia.gov/~sjplimp/lammps/doc/fix_npt.html
Paul