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Hello CHGNet team,
I have a set of PBE+VDW data that I would like to use for new training with CHGNet. I would appreciate it if you could provide a training script tailored for this type of data.
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Apart from the vdw and hb distance cutoffs, I´m wondering if salt bridge one could be implemented, i.e, between a COO- and a NH3+ ligand-receptor.
Any ideas around this?
Thanks.
E77
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Say in iteration t : Vdw = Beta*Vdw + (1-Beta)*dw ---> The first term in this should actually be Vdw exponentially averaged till t-1 iterations. Since we are cacluating Vdw we can not use Vdw but need…
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We need an SCF step with diagonalisation (and vdW) and compare it to the OT magnetic solution. The criteria are:
1. Total spin
2. Absolute spin
3. Energy
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Dear developers of VASPsol,
I would like to use vaspsol to calculate the energy of an isolated charged system. I constructed a finite length carbon nanotube with charged peroxodisulfate ions adsorbe…
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My understanding of Hole is that you need to specify the vdw radius for all the atoms involved in the calculation. So if you care about the surface of anything that isn't a standard amino acid, you ma…
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**Reported by akdehof on 27 Mar 43281546 12:40 UTC**
Linux, OpenGL, VdW by chain:
download of 3iyl as Biological Assembly stops/freezes after downloading 91 mio bytes of 4294...
probably a bug related…
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@ofgulban: would it be useful to have the BrainVoyager DWI formats implemented in bvbabel? Most prominent are:
- `*.dmr/*.dwi` (slice-based data)
- `*.vdw` (volume-based data)
Some others are:
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Hello,
I tried to run the ligand transformation in water using pmemd.cuda in the tutorial: http://ambermd.org/tutorials/advanced/tutorial9/
In the tutorial, there are three steps of transformatio…
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To get all the database tests to pass, we had to change the adj list for surface dissociation vdW from Xo to X because making a sample molecule would always return Xv and the test would fail.