Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / openmm/openmm issues and pull requests
#4069 - Unit compatibility bug?
Issue -
State: closed - Opened by lvotapka over 1 year ago
- 2 comments
#4068 - system.remove forces does not work
Issue -
State: closed - Opened by dspoel over 1 year ago
- 2 comments
#4067 - Question about neighbor list pair fetching from CUDA platform
Issue -
State: open - Opened by dingye18 over 1 year ago
- 8 comments
Labels: question
#4066 - Store bounding box sizes in half precision
Pull Request -
State: closed - Opened by peastman over 1 year ago
- 16 comments
#4065 - Maximizing ns/day for small systems
Issue -
State: open - Opened by philipturner over 1 year ago
- 20 comments
#4064 - OpenMM 7.6 addSolvent() with padding parameter, but the solute not in center
Issue -
State: closed - Opened by tom-vanderboom over 1 year ago
- 4 comments
#4063 - O(n^2) scaling at several million atoms
Issue -
State: open - Opened by philipturner over 1 year ago
- 23 comments
#4062 - Energies between groups of atoms
Issue -
State: open - Opened by tanmoy7989 over 1 year ago
- 2 comments
Labels: question
#4061 - Fixed an incorrectly sized array
Pull Request -
State: closed - Opened by peastman over 1 year ago
#4060 - Faster implementation of CustomHbondForce
Pull Request -
State: closed - Opened by peastman over 1 year ago
#4059 - unsupported operand error
Issue -
State: closed - Opened by OkKakao over 1 year ago
- 1 comment
#4058 - CUDA platform error: Error compiling program: builtins: link error: Invalid value
Issue -
State: open - Opened by mrinal-shekhar over 1 year ago
- 1 comment
#4057 - Does openmm support forcefield like UFF?
Issue -
State: closed - Opened by OkKakao over 1 year ago
- 2 comments
#4056 - Particle positions have not been set
Issue -
State: closed - Opened by H-EKE over 1 year ago
- 4 comments
#4055 - Minimization gave broken residues
Issue -
State: open - Opened by slweng0321 over 1 year ago
- 10 comments
#4054 - Use more efficient version of updateContextState()
Pull Request -
State: closed - Opened by peastman over 1 year ago
#4053 - Nonpolar solvation energy in OpenMM Implicit Solvent models
Issue -
State: closed - Opened by membiophys over 1 year ago
- 5 comments
#4052 - Static volume using MonteCarloMembraneBarostat
Issue -
State: closed - Opened by mattholc over 1 year ago
- 3 comments
#4051 - Ways to optimize memory usage for large simulations?
Issue -
State: open - Opened by sukritsingh over 1 year ago
- 2 comments
#4050 - Barostat and immobile (mass zero) particles
Issue -
State: closed - Opened by aizvorski over 1 year ago
- 2 comments
Labels: question
#4049 - Fixed error in barostats
Pull Request -
State: closed - Opened by peastman over 1 year ago
#4048 - Metadynamics implementation
Issue -
State: open - Opened by junlang-liu over 1 year ago
- 3 comments
#4047 - LRC not converging in CustomNonbondedForce
Issue -
State: closed - Opened by aehogan over 1 year ago
- 2 comments
Labels: question
#4046 - implicit solvent with pbc condition?
Issue -
State: closed - Opened by slweng0321 over 1 year ago
- 4 comments
#4045 - 'END' not consistent with common PDB record type
Issue -
State: open - Opened by Ruibin-Liu over 1 year ago
- 5 comments
#4044 - Calculating Linear Interaction Energy
Issue -
State: open - Opened by theDanMeister over 1 year ago
- 6 comments
Labels: question, cookbook
#4043 - Fixed uninitialized memory error
Pull Request -
State: closed - Opened by peastman over 1 year ago
#4042 - Cost of CustomHbondForce
Issue -
State: closed - Opened by wayuer19 over 1 year ago
- 17 comments
Labels: question
#4041 - Compiling openmm-8.0.0 from source
Issue -
State: closed - Opened by daipayans over 1 year ago
- 14 comments
#4040 - Integrate Alchemical Transfer Method (ATM) plugin into OpenMM main?
Issue -
State: closed - Opened by jchodera over 1 year ago
- 41 comments
Labels: enhancement
#4039 - CUDA_ERROR_ILLEGAL_ADDRESS (700) when trying multiple GPUs with Amoeba
Issue -
State: open - Opened by andrewsb8 over 1 year ago
- 6 comments
#4038 - Non-deterministic execution order in CustomIntegrator
Issue -
State: closed - Opened by tristanic over 1 year ago
- 8 comments
Labels: bug
#4037 - Computing rbias on-the-fly for metadynamics
Issue -
State: open - Opened by bodhivani over 1 year ago
- 3 comments
#4036 - Error with CustomCVForce when running simulation on multiple GPUs
Issue -
State: closed - Opened by ndonyapour over 1 year ago
- 2 comments
#4035 - Check units for LocalEnergyMinimizer.minimize()
Pull Request -
State: closed - Opened by peastman over 1 year ago
#4034 - Prevent molecules from accidentally getting wrapped by barostat
Pull Request -
State: closed - Opened by peastman over 1 year ago
- 1 comment
#4033 - CharmmParameterSet generator unpacking
Issue -
State: closed - Opened by pipitoludovico over 1 year ago
- 21 comments
#4032 - MonteCarloBarostat reimages molecules
Issue -
State: closed - Opened by z-gong over 1 year ago
- 9 comments
#4031 - No template for NME, closest match is NME
Issue -
State: closed - Opened by andrewsb8 over 1 year ago
- 2 comments
#4030 - modulation blew up after sometime
Issue -
State: open - Opened by suice07 over 1 year ago
- 12 comments
#4029 - Ignore changes to force group after context creation
Pull Request -
State: closed - Opened by peastman over 1 year ago
#4028 - Support GROMACS files that use GROMOS force fields
Pull Request -
State: closed - Opened by peastman over 1 year ago
#4027 - amoebapme crash on Ubuntu 20.04.06
Issue -
State: closed - Opened by bdenhollander over 1 year ago
- 5 comments
#4026 - conda-forge openmm_dev channel is missing Python 3.11
Issue -
State: open - Opened by bdenhollander over 1 year ago
- 2 comments
#4025 - addMembrane() works with CustomNonbondedForce
Pull Request -
State: closed - Opened by peastman over 1 year ago
#4024 - Missing patches in Amoeba force fields
Issue -
State: closed - Opened by andrewsb8 over 1 year ago
- 2 comments
#4023 - Problem adding membrane to system
Issue -
State: closed - Opened by H-EKE over 1 year ago
- 8 comments
Labels: bug
#4022 - No dimensionality checking is done for LocalEnergyMinimizer.minimize tolerance
Issue -
State: closed - Opened by jchodera over 1 year ago
- 3 comments
#4021 - Protein flying away when using MonteCarloBarostat
Issue -
State: open - Opened by asiomchen over 1 year ago
- 4 comments
#4020 - DCD box size lost during warming up, but recovered later
Issue -
State: closed - Opened by pipitoludovico over 1 year ago
- 7 comments
#4019 - Expose constants via Python wrapper?
Issue -
State: open - Opened by jchodera over 1 year ago
- 3 comments
Labels: enhancement
#4018 - Defining Multiple CustomGBForces
Issue -
State: open - Opened by amepas over 1 year ago
- 7 comments
#4017 - Metadynamics on custom CV
Issue -
State: closed - Opened by bodhivani over 1 year ago
- 7 comments
Labels: question
#4016 - Calculation of the non-polar part of the GBSA implicit solvents
Issue -
State: closed - Opened by katzberger over 1 year ago
- 2 comments
Labels: question
#4015 - Disable M1 build
Pull Request -
State: closed - Opened by peastman over 1 year ago
#4014 - Add support to "NHE" C-terminal caps
Pull Request -
State: closed - Opened by yaoyic over 1 year ago
- 1 comment
#4013 - Improved load balancing between GPUs
Pull Request -
State: closed - Opened by peastman over 1 year ago
#4012 - Unable to parse the bond graph involving "NHE" C-terminal cap in PDB files generated by LEaP
Issue -
State: closed - Opened by yaoyic over 1 year ago
- 2 comments
#4002 - Increase Nonbonded threads on AMD GPUs
Pull Request -
State: open - Opened by bdenhollander over 1 year ago
- 9 comments
#4001 - Adding an XTC reporter
Pull Request -
State: closed - Opened by RaulPPelaez over 1 year ago
- 37 comments
#3995 - Restart from checkpoint or state
Issue -
State: closed - Opened by SianXiaoCHN over 1 year ago
- 1 comment
Labels: question
#3992 - Enable navigation between documentation versions
Issue -
State: open - Opened by sef43 over 1 year ago
- 13 comments
Labels: documentation
#3985 - are the latest API docs up to date?
Issue -
State: closed - Opened by sef43 over 1 year ago
- 5 comments
#3982 - Error compiling kernel: redeclaration of 'atom_add' must have the 'overloadable' attribute
Issue -
State: closed - Opened by tristanic over 1 year ago
- 12 comments
#3973 - Enable flush after enqueueReadBuffer on Windows
Pull Request -
State: open - Opened by bdenhollander over 1 year ago
- 8 comments
#3972 - Pressure tensor calculation every 50 timesteps
Issue -
State: closed - Opened by Alexandrina-Chen over 1 year ago
- 4 comments
#3963 - compile failed as generateWrappers.py has an Invalid syntax
Issue -
State: closed - Opened by black6816 over 1 year ago
- 3 comments
#3957 - Decomposition of energy
Issue -
State: closed - Opened by UmeshRoy over 1 year ago
- 11 comments
#3952 - Modify standard forces along MD
Issue -
State: closed - Opened by LeonardoBarneschi over 1 year ago
- 12 comments
#3949 - Setting atomic forces at each time step from python API
Issue -
State: closed - Opened by dpadula85 over 1 year ago
- 5 comments
#3947 - OpenCL 2.0 Shared Virtual Memory Performance
Issue -
State: closed - Opened by bdenhollander over 1 year ago
- 17 comments
#3944 - confused on the AttributeError
Issue -
State: closed - Opened by wayuer19 over 1 year ago
- 1 comment
#3943 - GLIBCXX error when attempting to import
Issue -
State: open - Opened by leeping over 1 year ago
- 11 comments
#3939 - Guided MD
Issue -
State: open - Opened by 1heman over 1 year ago
- 4 comments
Labels: question
#3937 - Investigate slow OpenCL performance on AMD
Issue -
State: open - Opened by peastman over 1 year ago
- 102 comments
Labels: discussion
#3929 - Porting functionality from LAMMPS for inorganic materials
Issue -
State: open - Opened by philipturner over 1 year ago
- 11 comments
#3927 - Multiple GPU integration problem with Openmm
Issue -
State: closed - Opened by rijuaxt over 1 year ago
- 4 comments
Labels: question
#3926 - PDBReporter writes incorrect box vectors if they change after loadState
Issue -
State: closed - Opened by vdeshchenya over 1 year ago
- 1 comment
#3924 - Optimizing findBlocksWithInteractions for M1
Issue -
State: closed - Opened by philipturner over 1 year ago
- 22 comments
#3922 - Saving parameters into xml is not using correct lj14scale.
Issue -
State: closed - Opened by asgharrazavi over 1 year ago
- 1 comment
#3908 - Confusion in improper torsion of the CustomTorsionForce.
Issue -
State: closed - Opened by wayuer19 over 1 year ago
- 3 comments
#3902 - Optimized reducing energy
Pull Request -
State: closed - Opened by peastman over 1 year ago
- 2 comments
#3901 - Support another GROMACS bond type
Issue -
State: closed - Opened by wong105 over 1 year ago
- 42 comments
Labels: enhancement
#3895 - How to make molecules rigid?
Issue -
State: closed - Opened by aizvorski over 1 year ago
- 2 comments
Labels: question
#3894 - Tolerance value for minimization
Issue -
State: closed - Opened by jnoske over 1 year ago
- 3 comments
Labels: question
#3893 - Confusion about the unit of CMAPTorsionForce in force field file
Issue -
State: closed - Opened by Dead-fisher over 1 year ago
- 1 comment
#3889 - FP64 emulation for Metal plugin
Issue -
State: open - Opened by philipturner over 1 year ago
- 49 comments
#3883 - Cuda compiler error
Issue -
State: closed - Opened by namyh almost 2 years ago
- 3 comments
#3880 - OpenMM constant velocity steered MD
Issue -
State: closed - Opened by Byun-jinyoung almost 2 years ago
- 1 comment
#3869 - Protein outside the water box
Issue -
State: closed - Opened by jsruizc almost 2 years ago
- 1 comment
#3858 - Calculation of reweighting factor in metadynamics (Tiwary, Parrinello, J. Phys. Chem. B 2015, 119, 3, 736–742)
Issue -
State: closed - Opened by sbhakat almost 2 years ago
- 1 comment
Labels: question
#3856 - Cannot use openMM to run em on a solavted system from Gromacs topology with HBond constrain
Issue -
State: closed - Opened by xiki-tempula almost 2 years ago
- 5 comments
#3841 - Jumping protein
Issue -
State: closed - Opened by jsruizc almost 2 years ago
- 3 comments
#3822 - Issues of simulation speed in membrane bound system
Issue -
State: closed - Opened by rubinanoor9 almost 2 years ago
- 3 comments
#3821 - Circular variance term for nonbonded interactions
Issue -
State: closed - Opened by ZiZ1 almost 2 years ago
- 2 comments
#3797 - Allow all MC barostats to scale constrainted atom groups
Pull Request -
State: open - Opened by z-gong almost 2 years ago
- 13 comments
#3796 - Changes to support PyPI packages
Issue -
State: open - Opened by peastman almost 2 years ago
- 36 comments
#3776 - How to implement a flat-bottom RMSD restraining force?
Issue -
State: closed - Opened by apayne97 about 2 years ago
- 20 comments
#3730 - User guide example for Small-molecule Protein Simulation broken
Issue -
State: open - Opened by mganahl about 2 years ago
- 6 comments
#3708 - clarification on implicit solvent parameters
Issue -
State: open - Opened by EqualAPriori about 2 years ago
- 8 comments