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