Doug Franz

open viewer without sockets..?

2

I have had a lot of trouble trying to get `pptk.viewer()` to run on CentOS without root privilege. The main limitation is that `pptk/viewer/viewer.py` uses a socket to start up...

lammps write bond/angle information

1

in addition to box, atoms, nonbond params etc.

add impropers to default bond parameters detection

2

and write into lammps writer

Add virial pressure and heat-capacity in MD

5

p84 frenkel -- NVT pressure p85 frenkel -- NVE heat capacity

Potential energy from rotations

7


Tang-Toennies forces on GPU

1

Need to evaluate -dU/dr and add to CPU and GPU code for Tang-Toennies MD.

for MD