diff --git a/tools/emacs/README.md b/tools/emacs/README.md index 75504a7000..49cf6c9e44 100644 --- a/tools/emacs/README.md +++ b/tools/emacs/README.md @@ -71,7 +71,7 @@ The MELPA recipe used for this package is simply: ``` emacs-lisp (lammps-mode :fetcher github :repo "HaoZeke/lammps-mode") ``` - + ## Caveats * Does not work with Xemacs [See [this comment](https://github.com/lammps/lammps/pull/1022#issuecomment-408871233)] diff --git a/tools/replica/README.md b/tools/replica/README.md index 796799812e..333322e09e 100644 --- a/tools/replica/README.md +++ b/tools/replica/README.md @@ -24,14 +24,14 @@ email: tanmoy dot 7989 at gmail.com #### Dependencies -[`mpi4py`](https://mpi4py.readthedocs.io/en/stable/) -[`pymbar`](https://pymbar.readthedocs.io/en/master/) (for getting configurational weights) -[`tqdm`](https://github.com/tqdm/tqdm) (for printing pretty progress bars) +[`mpi4py`](https://mpi4py.readthedocs.io/en/stable/) +[`pymbar`](https://pymbar.readthedocs.io/en/master/) (for getting configurational weights) +[`tqdm`](https://github.com/tqdm/tqdm) (for printing pretty progress bars) [`StringIO`](https://docs.python.org/2/library/stringio.html) (or [`io`](https://docs.python.org/3/library/io.html) if in Python 3.x) #### Example -###### REMD Simulation specs +###### REMD Simulation specs Suppose you ran a REMD simulation for the peptide example using the CHARMM forcefield (see lammps/examples/peptide) in Lammps with the following settings: - number of replicas = 16 @@ -45,7 +45,7 @@ Suppose you ran a REMD simulation for the peptide example using the CHARMM force So, when the dust settles, - You'll have 16 replica trajectories. For this tool to work, each replica traj must be named: `..lammpstrj[.gz or .bz2]`, where, - - `prefix` = some common prefix for all your trajectories and (say it is called "peptide")` + - `prefix` = some common prefix for all your trajectories and (say it is called "peptide")` - `n` = replica number (0-15 in this case). Note: trajectories **must be in default LAMMPS format **(so stuff like dcd won't work) - You will also have a master LAMMPS log file (`logfn`) that contains the swap history of all the replicas @@ -60,7 +60,7 @@ So, when the dust settles, - Configurational log-weight calculation (using [`pymbar`](https://github.com/choderalab/pymbar)). Here, this is limited to the canonical (NVT) ensemble **and without biasing restraints** in your simulation. To do this you'd need to have a file (say called `ene.dat`) that stores a 2D (K X N) array of total potential energies, where, - - K = total number of replicas = 16, and N = total number of frames in each replica trajectory (= 1000 / 20 = 50 in this case) + - K = total number of replicas = 16, and N = total number of frames in each replica trajectory (= 1000 / 20 = 50 in this case) - `ene[k,n]` = energy from n-th frame of k-th replica.