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Hi Abel,
I have been doing a few tests on DynaPhoPy with my data but my results do not make sense, I think NBLOCK might be the problem. Just a summary of the outcome of our last exchange, I re-wrot…
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**Describe the bug**
I used to use xtb 6.2.1 and is interested in switching to 6.3.3.
I used to run `xtb orc_job_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace orc_job --input orc_job_XTB.input`, which w…
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Hello, thank you for developing such a useful tool like gfn2-xtb and crest.
I'm using crest version 2.9 along with gfn2-xtb version 6.2.3.
While using crest for conformer search of a hydrocarbon …
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Self explanatory
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I have a single trajectory and a corresponding pdb file and I just want to try the tICA analysis on it. From msmb tICA help command I got the following inputs
-i INP, --inp INP Input dataset. T…
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Hi @craabreu ,
As discussed I've been running a few test systems. I came across a minimal example demonstrating a phenomenon where the extended particle coordinates occasionally jump a large distanc…
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I haven't used hideJacobian for a long time (since I was in France, I think), but for some reason I decided to use it yesterday. I got very strange results. I've done some tests with a neon–neon syste…
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colvargrid can describe two types of grids: histogram-style, whose data pertains to grid intervals, and PMF-style, whose data is associated with grid points.
Right now this is dealt with using the …