src/core/PlumedMain.cpp · 325a73458113e741ea26a208dc185223bf482bb3 · Martin Kurečka / Plumed AlphaFold

An error occurred while loading code owners.

10 years ago

Allows for KbT to be passed from MD code and used in METAD · 325a7345

Giovanni Bussi authored 10 years ago

I added the possibility to pass kbT from gromacs to plumed.
To allow compatibility between old and new versions, I used the API
number. Namely: gromacs checks that plumed API>1; if so, pass the
temperature.

KbT is only used in METAD so far (not in HISTOGRAM)

Addresses #35

325a7345

History

Allows for KbT to be passed from MD code and used in METAD

Giovanni Bussi authored 10 years ago

I added the possibility to pass kbT from gromacs to plumed.
To allow compatibility between old and new versions, I used the API
number. Namely: gromacs checks that plumed API>1; if so, pass the
temperature.

KbT is only used in METAD so far (not in HISTOGRAM)

Addresses #35

Code owners

Assign users and groups as approvers for specific file changes. Learn more.