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In the big picture, I would like to have access to defining CVs and bias through external Python software and be able to apply it to the simulation by means of two callable objects. Let's define those…
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- [x] Umbrella sampling
- [x] Metadynamics
- [x] Add custom potential
- [ ] aMD?
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Currently, the 0-th step is being counted twice (because it is the same as the last step of the *preceding* job). This adds a tiny error during MD simulations in NAMD or LAMMPS, and no error in a VMD …
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Unsurprisingly I think the Gromos community was part of the review and found no Gromos content in the manuscript. I suppose this needs to be rectified.
I am not sure who knows much about Gromos. I…
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**Summary**
If you set up a Lammps MD job, you get different physics depending whether or not you run the job interactively when using the Langevin thermostat.
Since it still works OK with the N…
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Hi,
I'm attempting to use an external C script to do funnel Metadynamics using OpenMM-PLUMED, however it it fails to load the script, with the following error:
```
+++ PLUMED error
+++ at Plum…
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Writing down what I'd need to for the conda-forge packaging:
- #2978
- #2992
- #2998
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Attempting to run xtb on a cluster
Happens with the following input file:
```
#!/bin/ksh -l
#PBS -q small
#PBS -l ncpus=16
#PBS -S /bin/ksh
#PBS -j oe
#PBS -e cwd
cd $PBS_O_WORKDIR
module …
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In the previous version of crest-2.9, the relative energy of each “unique conformers” will be output on the screen at the end of calculation. Now, this output is cancelled, and instead a "crest.energi…