Neat Liquid Simulations

[cdpoon]

From Poltype2 documentation, it seems that it is capable of creating force field parameters to simulate neat liquid. If I understand it correctly, it is able to adjust charges and vDW parameters so that the neat liquid will have a designated density.

If I run Poltype2 for benzene and get the resulting files, final.xyz and final.key. Then, copy final.xyz as benzene.xyz and copy final.key as benzene.key. Create a poltype.ini file as the following trying to parameterize neat liquid benzene at 298K.

density=874
keyfilenamelist=benzene.key
ligandxyzfilenamelist=benzene.xyz
equilibriatescheme=50,100,150,200,298,298

Doing the above gives me an error at the very beginning of the run. Poltype2 is pulled and built today.

Is the above the right way to parameterize liquid benzene with Poltype2?

Thanks so much.

CD Poon
University of North Carolina at Chapel Hill