RagnarB83
Option available in C interface now. Release out : xtb 6.5.0
Almost there.
Special residue modifications not yet documented
Created tests dir and started porting old testsuite. Uses pytest
Try out ASE-Safires more with the GPAW rattle constraints
Hi Erikna Thanks for the interest in the ASH project. Indeed it would be great to to have some kind QM-derived forcefield parameterization option within ASH. I completely agree that...
Great idea, thanks! I remembers Per-Ola Norrby talking about Q2MM many years ago at a conference. Interesting to hear that it still is the state of the art.
Ah yes, I've heard about about Lee-Ping Wang's forcebalance. I'll take a look at writing an interface to this when I can, probably reasonably straightforward.
Hi there Yes, this is possible. Unfortunately, not yet documented in the ASH documentation. The OpenMM library supports restarting simulations by either binary checkpoint files or XML-state files: https://docs.openmm.org/latest/userguide/application/02_running_sims.html#saving-simulation-progress-and-results The...
Added to documentation: https://ash.readthedocs.io/en/latest/module_dynamics.html#restarting-md-simulations