Daniel Wiczew

To use external electric field along z axis of membrane, should I modify x into z ? Also how do I ensure then constant voltage across the box (e.g. 100...

> For a field along z, the expression would become `"-q*Ez*z"`. > > Electric field is the negative gradient of the potential. To double the size of the box while...

okey, it was long time but time came back: I'm trying to convert these units, but I don't get from where should I get number of moles ? From the...

> ```python > kilojoules_per_mole/nanometer/elementary_charge > ``` Thanks for you quick reply - I input to the function a `Quantity` with `volt/centimeter`, so basically I need to divide it per `item`...

I've tried to build a set of methods to add force along `z` axis and it looks like this: ``` # imports from simtk.openmm.app import * from simtk.openmm import *...

> You pass the force constant as an argument to `create_electricforce()`, but you never use it. You hardcode the parameter value to 100: > > ```python > force.addGlobalParameter("Ex", 100) >...

I also have an issue when writing DCD format, `struct.error: 'i' format requires -2147483648

Generally one wants some wrapper around nvidia-smi or rocm-smi (AMD). There's also intel's gpu (though less popular)

Is ROCm dead for TFA ? Or I can install and then tensorflow-rocm without a problem (except using some cuda-kernelized functions) ?

I use PyTorch 1.13.1, I get fallowing error ``` Exception ignored in: Traceback (most recent call last): File "/home/env/lib/python3.9/site-packages/torch/utils/data/dataloader.py", line 1466, in __del__ self._shutdown_workers() File "/home/env/lib/python3.9/site-packages/torch/utils/data/dataloader.py", line 1449, in _shutdown_workers...