In a restart script I need to set the hybrid dihedral_coeff section
since it is not saved in the restart file. However it appears that with
class2 the additional sections
can only go into a data file which am not able to read (I can't issue a
read_data command before or after the read_restart (below). My restart
script is as follows:
Thanks. One related question. I am using reset_timestep N to continue
the simulation from N in the previous run. However I am also using the fix
fix 1 all npt temp 298.15 298.15 100.0 iso 1.0 1.0 1000.0
and I am not sure how to adjust it during a restart. I guess it depends
whether the previous run achieved the desired temperature and pressure.
Say it did, then should I just use a small value for the Tdamp and Pdamp
parameters say: 10 timesteps? and if the previous run did not achieve
the thermostat/barostat final values, something bigger?
Just posted a patch (17 Nov) that allows
you to now specifiy these cross-term coeffs
in an input script for class2 potentials,
as well as in the data file.
So please try it out, and see if it works
as you expect.