Commits

Commits on May 6, 2024

Fix set direct polarization bug and add maximum vel/frc option
leeping
committedMay 6, 2024

Commits on Apr 11, 2024

Add OpenMM MTS integrator
leeping
committedApr 11, 2024

Commits on Mar 27, 2024

Merge branch 'master' of github.com:leeping/OpenMM-MD
leeping
committedMar 27, 2024
Print OpenMM version and Git revision
leeping
committedMar 27, 2024
xml and chk formatted restart files
leeping
committedMar 27, 2024

Commits on Jan 12, 2024

Merge branch 'master' of github.com:leeping/OpenMM-MD
leeping
committedJan 12, 2024
Add an extra if statement for whether to set polarization
leeping
committedJan 12, 2024

Commits on Jan 11, 2024

Add MTS Langevin Integrator
leeping
committedJan 11, 2024

Commits on Feb 9, 2023

Add ns/day to printout
leeping
committedFeb 9, 2023

Commits on Jan 27, 2023

Merge branch 'master' of github.com:leeping/OpenMM-MD
leeping
committedJan 27, 2023
Change min.py (?)
leeping
committedJan 27, 2023
Fix a bug that was affecting gas phase dynamics
leeping
committedJan 27, 2023

Commits on Nov 18, 2022

Merge branch 'master' of github.com:leeping/OpenMM-MD
leeping
committedNov 18, 2022
Change modeller object name (?) and clarify a command line arg
leeping
committedNov 18, 2022
Change some output times from ps to ns
leeping
committedNov 18, 2022

Commits on Mar 6, 2020

Merge branch 'master' of https://github.com/yudongqiu/OpenMM-MD
leeping
committedMar 6, 2020

Commits on May 24, 2018

fix the printing of amoeba PME parameters
yudongqiu
committedMay 24, 2018

Commits on Feb 6, 2018

fix various bugs when using Python 3, rewrite literal_eval to string_to_type() to avoid evaluating 1-100 become 99
yudongqiu
committedFeb 6, 2018
make Python 3 compatible
yudongqiu
committedFeb 6, 2018

Commits on Jul 13, 2017

add option balance_charge_atoms to apply a small shift on the charge of a group of atoms to ensure the total charge of the system to be 0
yudongqiu
committedJul 13, 2017

Commits on May 2, 2017

small change
yudongqiu
committedMay 2, 2017
small fix
yudongqiu
committedMay 2, 2017
small fix
yudongqiu
committedMay 2, 2017

Commits on Apr 14, 2017

Fix bug with "no restraint"
leeping
committedApr 14, 2017
Merge branch 'master' of github.com:leeping/OpenMM-MD
leeping
committedApr 14, 2017
Modify speed calculator
leeping
committedApr 14, 2017

Commits on Apr 13, 2017

fix bug with 0 mass
yudongqiu
committedApr 13, 2017

Commits on Mar 29, 2017

add option cent_res_xy_atoms, to constrain the average x and y of groups of atoms. This is used in the contact angle simulations.
yudongqiu
committedMar 29, 2017

Commits on Mar 14, 2017

changed anisotropic options from ['True','False'] to ['None','x','y','z','xy','xz','yz','xyz']. Also changed the property name cudaPrecision to Precision to be consistent with OpenMM
yudongqiu
committedMar 14, 2017

Commits on Mar 7, 2017

add keyword for blocking atoms moving across certain z plane
yudongqiu
committedMar 7, 2017

Commits on Feb 6, 2017

allow a second center restrain group, and add the report of total system charge in the system info block
yudongqiu
committedFeb 6, 2017

Commits on Jan 2, 2017

allow CustomNonbondedForce to work together with AmoebaMultipoleForce by setting the nonbondedMethod separately
yudongqiu
committedJan 2, 2017

Commits on Dec 13, 2016

allow single number to be read as str
yudongqiu
committedDec 13, 2016

Commits on Nov 25, 2016

increase recursion limit to allow matching of large molecule
yudongqiu
committedNov 25, 2016

Commits on Sep 19, 2016

rewrite the CustomCentroidBondForce to mimic the external pressure on the Z direction
yudongqiu
committedSep 19, 2016