Skip to content

GitLab

You need to sign in or sign up before continuing.
Commit 7e01f6d6 authored by zhuww's avatar zhuww
Browse files

add HIP platform to relax

parent 8d7950f6
Hide whitespace changes
Inline Side-by-side
Showing with 3 additions and 2 deletions
fastfold/relax/amber_minimize.py
View file @ 7e01f6d6
...@@ -94,8 +94,8 @@ def _openmm_minimize( ...@@ -94,8 +94,8 @@ def _openmm_minimize(
_add_restraints(system, pdb, stiffness, restraint_set, exclude_residues) _add_restraints(system, pdb, stiffness, restraint_set, exclude_residues)
integrator = openmm.LangevinIntegrator(0, 0.01, 0.0) integrator = openmm.LangevinIntegrator(0, 0.01, 0.0)
# platform = openmm.Platform.getPlatformByName("CUDA" if use_gpu else "CPU") platform = openmm.Platform.getPlatformByName("HIP" if use_gpu else "CPU")
simulation = openmm_app.Simulation(pdb.topology, system, integrator) simulation = openmm_app.Simulation(pdb.topology, system, integrator, platform)
simulation.context.setPositions(pdb.positions) simulation.context.setPositions(pdb.positions)
ret = {} ret = {}
...@@ -536,6 +536,7 @@ def get_initial_energies( ...@@ -536,6 +536,7 @@ def get_initial_energies(
openmm_pdbs[0].topology, openmm_pdbs[0].topology,
system, system,
openmm.LangevinIntegrator(0, 0.01, 0.0), openmm.LangevinIntegrator(0, 0.01, 0.0),
openmm.Platform.getPlatformByName("CPU"),
) )
energies = [] energies = []
for pdb in openmm_pdbs: for pdb in openmm_pdbs:
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment