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Dear VASPSol developers,
Do we still need the dipole correction for asymmetric slab calculation under the implicit solvation model?
I know it is a must under vacuum to diminish the electrostatic…
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Dear Shankar,
For implicit solvation model, do we still need to do a dipole correction for asymmetric slab?
I assume the dipole is compensated by the solvation (dielectric+ionic) response, am I …
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================== STACK INFO ===================
File "/media/user/New_vol/Mudit/PyAutoFEP/workdir/prepare_dual_topology.py", line 4559, in
build_data = prepare_complex_system(
File "/med…
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Hello,
I would like to perform a geometry optimization with crest with charge and solvent. I use this command:
`crest geom.xyz --gfn2 --alpb acetonitrile --chrg 2 --T 8 --opt > $JOBOUT 2>&1
`
…
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A list of planned features and (long term) goals for `dxtb`.
- [ ] GFN2-xTB
- [ ] higher-order derivatives with functorch and implicit differentiation (replace xitorch with parts of torchopt)
- …
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Hello,
I want to calculate the solvation free energy of a solute in a mixed solvent. Is there any method to modify the input file or the commnad?
Thank you.
WuHan.
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Hello,
We performed the make test command in xtb6.6.0 and xtb6.6.1 and the following test failed.
68 - tblite/solvation-surface
Inspection of tje log file shows:
... surface-1 [FAILED]
Messa…
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Hi,
To mitigate the statistical errors inherent in QCG calculations, it's suggested to conduct solvation free energy computations several times and then average the outcomes to minimize uncertainty. …
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Hi,
First of all, thank you for sharing your precious source code.
I am having trouble in topology generation regarding solvation.
https://github.com/luancarvalhomartins/PyAutoFEP/blob/fcc52e91…
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While the tests currently do what we want, it would be a good idea to check more than just the fact that the solvation process has no errors.
What should be checked:
- [ ] Paths to solvated structure…