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Dear openMM developers,
I am writing my first scripts to run MD simulation with openMM, also following other examples from the community. Basically, we run an equilibration in the NVT ensemble (Mon…
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@simonbray
Hello,
In the tutorial : https://training.galaxyproject.org/training-material/topics/computational-chemistry/tutorials/setting-up-molecular-systems/tutorial.html at NVT equilibration ste…
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Hi,
I failed in the "bash runall.sh" step. The protein file worked well but the water file failed in the nvt process.
Here are the details in nvt_grompp.log.
> Command line:
> gmx_m…
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**Describe the bug**
GOMC does not build properly in GPU with CUDA 12.2. It looks like the "compute_35" needs removed from the base GOMC code for current and development versions.
**Error produc…
bc118 updated
7 months ago
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## Expected Behavior
Line 16 should read
`* include "sky130_fd_pr__esd_nfet_05v0_nvt.pm3"`
## Actual Behavior
Line 16 now is:
`include "sky130_fd_pr__esd_nfet_05v0_nvt.pm3"`
Because of leadi…
holvo updated
6 months ago
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i run "**bitbake core-image-minimal**" failed, whenver i use
"DISTRO=nvt-ma35d1-directfb MACHINE=numaker-som-ma35d16a81 source sources/init-build-env build" or
"DISTRO=nvt-ma35d1-directfb MACHINE=…
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### Issue type
Other
### Device
Xiaomi Redmi Note 8
### crDroid version
crDroid 10
### Exact version / Build date
10.6
### Bug description
Sometimes when I double click on the top left corner…
iozho updated
3 weeks ago
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### Prerequisites
* [true] Have you read the wiki?
* [true] Is your device in the supported list?
* [true] Does the device have a Snapdragon SOC which is supported in this repo?
### Descriptio…
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Hi,
I am running NVT equilibration and the following error is raised:
openmm.OpenMMException: Particle coordinate is NaN.
My system has been minimised properly with the potential energy conve…