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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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Files from https://acs.figshare.com/articles/dataset/Small_Molecule_Solvation_Free_Energy_Enhanced_Conformational_Sampling_Using_Expanded_Ensemble_Molecular_Dynamics_Simulation/2615170 have some issue…
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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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Dear, Shankar,
I know that vasp and jdftx use different pseudopotentials, especially the implicit solvation model required in the constant-potential calculation of jdftx. Therefore, there are sligh…
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I wanted to calculate the solvation energy of water in water using the implicit solvation model
with xtb coord --alpb water using xtb version 6.4.1. The calculated solvation energy differs from the v…
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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…
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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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I am using pyscf (2.6.1) to calculate the HOMO and LUMO level with the solvation model. In the first calculation, the guessed structure is optimized, and the energy levels are acquired after the optim…
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Dear Shankar
I encountered some doubts when using jdftx to calculate the band structure of two-dimensional graphene-like materials.
1. How are the weights of the parameters ‘kpoint‘ set? In othe…
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Hello,
Frist of all, thanks for your work! As I tried to reproduce your results of the paper 'Uni-GBSA: an open-source and web-based automatic workflow to perform MM/GB(PB)SA calculations for virt…