ommprotocol 0.0.4

Easy to deploy MD protocols for OpenMM

ommprotocol
===========

Easy to deploy MD protocols for OpenMM

By Jaime Rodríguez-Guerra ([@jaimergp](https://github.com/jaimergp))

Contributors: Lur Alonso, Patricia Saura

Installation
------------
Really easy with Conda. If you don't know what Conda is, check [its webpage](http://conda.pydata.org/docs/). Quick steps:

1. Download and install Miniconda.

wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh
bash Miniconda3*.sh

2. Restart terminal and add `omnia` and `insilichem` to the channels list.

conda config --add channels omnia
conda config --add channels insilichem

3. Install ommprotocol in an environment called `openmm`:

conda create -n openmm ommprotocol

4. Activate the environment

source activate ommprotocol

5. Test

ommprotocol -h


Usage
-----
Quick help:

ommprotocol -h

Input file (last argument, no flags) can be:

- Standard PDB (topology and coordinates). Protocol MUST include
[OpenMM forcefields](https://github.com/pandegroup/openmm/tree/master/wrappers/python/simtk/openmm/app/data) to use.
- Amber's PRMTOP (topology and forcefields).
- Charmm PSF with accompanying topology. Protocol MUST include parameters files in `charmm_parameters`.


Additional inputs:

- Amber's inpcrd or Namd's coor for input coordinates (`-c`). Required for PRMTOP and PSF.
- Namd's vel for velocities (`-v`).
- Charmm .restart (used by this script) to restore positions and velocities (`-r`).
- Protocol file (`-p`). This file can specify forcefields, Charmm parameters, and finally,
the MD system options and stages.


How to implement a new protocol
-------------------------------
*Some example protocols ready to use are present in folder `data/`. Use them as examples.*

Protocols use a YAML file with at least one entry called `stages`.
This entry is a list of dictionaries, each specifying the options for that stage.
See example.yaml for completeness.

The YAML file can also contain another top-level entry called `system`,
specifying the global options for the system creation (non bonded methods, etc).

Additionally, the protocol can include different forcefields than default ones (amber99sbildn, tip3p)
with key `forcefields`. For example:

forcefields:
- amber10.xml
- tip3p.xml

If you are using a PSF file as input, then it MUST contain a key `charmm_parameters`
with the list of charmm parameters to load. It can be empty (`[]`), but it must be present. For example:

charmm_parameters:
- top.par
- system.str

System defaults
---------------
These are the same as OpenMM default values. Just for quick reference:

| Variable | System key | Default | Other values | Comments |
|------------------------------|-------------------|----------|-----------------------------------------------|-----------------------------------------------------------------------------------------------------------------------------------------------------------|
| Non bonded method | `nonbondedMethod` | NoCutoff | CutoffNonPeriodic, CutoffPeriodic, Ewald, PME | [OpenMM docs](http://docs.openmm.org/6.2.0/userguide/application.html#nonbonded-interactions) |
| Non bonded cutoff (nm) | `nonbondedCutoff` | 1.0 | | |
| Constraints | `constraints` | None | HBonds, AllBonds, HAngles | [OpenMM docs](http://docs.openmm.org/6.2.0/userguide/application.html#constraints) |
| Water rigidity | `rigidWater` | True | False | |
| Remove center of mass motion | `removeCMMotion` | True | False | |
| Mass of hydrogen atoms | `hydrogenMass` | None | | The mass to use for hydrogen atoms bound to heavy atoms. Any mass added to a hydrogen is subtracted from the heavy atom to keep their total mass the same |


Stage defaults
--------------

| Variable | Stage key | Default | Other values | Comments |
|-----------------------------|-----------------------|----------------------|-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|--------------------------------------------------------------------------------------------------------------------|
| Forcefields | `forcefield` | amber99sbildn, tip3p | Check [OpenMM forcefields](https://github.com/pandegroup/openmm/tree/master/wrappers/python/simtk/openmm/app/data) | Only applies if the input is a PDB file |
| Timestep (fs) | `timestep` | 1.0 | | |
| Temperature (K) | `temperature` | 300 | | |
| Barostat | `barostat` | True | False | |
| Barostat pressure (bar) | `_pressure` | 1.01325 | | |
| Simulation steps | `md_steps` | 0 | | |
| Restraints on atoms | `restrained_atoms` | None | backbone, protein, protein_no_H | A force is applied on selected atoms to largely reduce movement. |
| Restraint strength (kJ/mol) | `_restraint_strength` | 5.0 | | |
| Constraints on atoms | `constrained_atoms` | None | backbone, protein, protein_no_H | Selected atoms won't move at all |
| Minimize structure | `minimize` | True | False | |
| Trajectory output format | `trajectory` | None | DCD, PDB, HDF5 | |
| Trajectory output frequency | `trajectory_step` | 10000 | | |
| Console output frequency | `stdout_step` | 1000 | | 0 to disable |
| Restart output frequency | `restart_step` | 1000000 | | 0 to disable |
| Output folder | `output` | . | | Relative to working directory |
| Protocol name output files | `project_name` | random string | | The same for all stages |
| Stage name | `name` | random string | | Stage dependent |
| Integrator | `_integrator` | LangevinIntegrator | BrownianIntegrator, CustomIntegrator, DrudeLangevinIntegrator, DrudeSCFIntegrator, LangevinIntegrator, RPMDIntegrator, VariableLangevinIntegrator, VariableVerletIntegrator, VerletIntegrator | [OpenMM docs](http://docs.openmm.org/6.2.0/userguide/application.html#integrators) |
| Integrator friction (1/ps) | `_friction` | 1.0 | | |
| Override system defaults | `_system_kwargs` | Global ones | | Check *System defaults* section and [1] |

[1] System options can be also specified for each stage independently with `_system_kwargs`,
updating the global options. This means that a per-stage system options will take
precedence over the global system options in case of key conflict. If you already
defined these global options:

system: {a: 0, b: 1}

and then in a stage you specify:

_system_kwargs: {a: 1, c: 2}

The resulting options would be:

system: {a:1, b: 1, c:2}