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I'm trying to update the OpenMM Amber forcefield conversion to use AmberTools 18 in https://github.com/choderalab/openmm-forcefields/pull/66 but am running into this error converting `leaprc.ff10`:
`…
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I'm trying to update the OpenMM Amber forcefield conversion to use AmberTools 18 in https://github.com/choderalab/openmm-forcefields/pull/66 but am running into this error converting `leaprc.ff10`:
`…
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The new method for installing bionics is too expensive, especially the anesthesia requirement, and is detrimental to fun game. It relegates bionics to the far late game, or even worse, makes a versat…
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Hi,
I am encountered `KeyError: 'OW' while using --insert-molecule` while using --insert-molecule TIP4P water. The .cif file is Okey for convert by lammps_interface.
Thanks!
Zhongming
```
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![image](https://user-images.githubusercontent.com/23408516/40183965-4fa345d2-59ac-11e…
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In addition to point "run a variety of inputs with GPU package enabled using both OpenCL and CUDA and check for segfaults and memory leaks", I want to mention a segmentation fault for the class2 force…
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Is there a way for PorousMaterials to FIRST look at the filenames where the program is being executed THEN look at default PorousMaterials.jl data/crystals/ directory? For example, some people would …
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Hi,
I am wondering if there is a reason why Data related to Rayleigh damping and mass in ODE solvers (e.g. see [EulerImplicitSolver](https://github.com/sofa-framework/sofa/blob/master/SofaKernel/mo…
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If parameters are not found for a bond/angle/torsion in a molecular system, then a warning should be issued to the user. This currently does not happen and can lead to either ambiguous errors when at…
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Hello,
I am attempting to use the CHARMM force field on the pdb file attached ('1klu_fixed.pdb'), however get the following error at the addSolvent step: "ValueError: No template found for residue 1…