Dear lammps users,
I am setting up a small test case of NVT equilibrium of water ( 132 molecules ) in a domain size 54 x 27 x 27 angs.
water model is spc/e ;
using fix nvt and fix shake.
When the HH and OH interaction are set to non zero ( ie. eps,sig in pair_coeff are non zero),
then the fix nvt and fix shake seems to work: Temp fluctuates around set value of 300k; the pressure
fluctuates ( not yet equilibrium ). Please see output in section 1 below.
However, if the HH and OH interactions are set to zero for SPC/E simulation , then the
temp and press are now “-nan-” values.
Please see section 2 in output below.
The lammps code segment is in section 3 below.
I would appreciate any assistance.