Contents:
Getting Started
Quick Start Guide
Detailed Example
Use Cases
API Documentation
protex.system
protex.update
protex.testsystems
protex.testsystems.generate_complete_system
protex.testsystems.generate_h2o_system
protex.testsystems.generate_hpts_meoh_lj04_system
protex.testsystems.generate_hpts_meoh_system
protex.testsystems.generate_hpts_system
protex.testsystems.generate_im1h_fora_system
protex.testsystems.generate_im1h_oac_dummy_system
protex.testsystems.generate_im1h_oac_system
protex.testsystems.generate_single_hpts_meoh_system
protex.testsystems.generate_single_im1h_oac_system
protex.testsystems.generate_small_box
protex.testsystems.generate_tfa_system
protex.testsystems.load_charmm_files
load_charmm_files()
protex.testsystems.setup_simulation
protex.testsystems.setup_system
protex.reporter
protex.residue
protex
API Documentation
protex.testsystems
protex.testsystems.load_charmm_files
View page source
protex.testsystems.load_charmm_files
protex.testsystems.
load_charmm_files
(
psf_file
:
str
,
crd_file
:
str
,
para_files
:
list
[
str
]
,
boxl
:
float
=
48.0
)
[source]