[gmx-users] Simulated tempering

[Gregory Man Kai Poon]

Hi all,

I am attempting to do simulated tempering on GROMACS 2016.3.  In my 
preliminary googling, I have found several questions from different 
people on the procedure in the past few years but unfortunately without 
response.  I have read up on the literature on the few papers that 
described ST with GROMACS, but have not had much success with the 
authors.  From studying the mdp options, it appears that ST is handled 
under the general umbrella of expanded ensemble simulations.  I am 
therefore hopeful that I could learn from those of you who may not be 
doing ST, but are using related mdp options and are willing to help me out.

Specifically, I am looking for how to extract the updated weights used 
to determine the Metropolis transitions in the MC moves.  I can get 
information such as temperature and lambda in gmx energy, and 
kinetic/potential energy and dH from the output md.xvg.  I've looked in 
md.log.  However, I can't find where the weights are stored.

I would also be thankful for any links on ST with GROMACS that I have 
missed.

Best wishes,

Gregory