lab-cosmo / gle4md Goto Github PK

Hi all,

I noticed a couple of small issues for Quantum thermostat input generator page available:
http://gle4md.org/index.html?page=matrix&kind=quantum

The parameters itself are fine, just a couple of broken "links" in the headers. Parameter set name and the temperature are not populated. Here's what I get:

# The parameters were picked from 
# ${cvsroot}quantum/qt-$gle_set.a, 
# and shifted so that correspond to quantum fluctuations at 
# T=gle_temp K 
# and that they span a range up to 
# ωmax=10425.53385 cm^-1 
# Raw matrix format. 

I checked that this works just fine for PI+GLE and PIGLET.

When compiling with make, it prompts that tbdefs.hpp is missing?
looking forward to a reply!!

Berlios died, and we are left without a GLE4MD input generation frontend.
This is now hosted on github pages, but the input generation has to be converted to JavaScript.
Work is on the way....

OK, I'm back again, and I really need your help！^ ^
I've noticed that the parameters at the beginning of the kw-fit.in file need to be preset as shown in the following image, but I'm currently unclear about the specific meanings of some of these parameters. Do you have any suggestions for these parameters, or are they related to some physical quantities of the system I am simulating? In the points section, I have placed a target Kw kernel function, with w in units of PHz. I aim to obtain an A matrix to use in LAMMPS, and I would prefer that the elements of the A matrix are in units of PHz (i.e., the reciprocal of a femtosecond) because the time unit in LAMMPS when using real units is femtoseconds. Additionally, my simulation temperature is 400K.

Code to compute GLE spectral analysis has been added, but all the wirings to gle-fit and gle-analyze have to be remade.