-
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…
-
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…
-
I put the system with 70 atoms ,336 electrons via using implicit solvation model GBSA in acetonitrile solvent conformational search with the following Slurm job script.
#!/bin/sh
#SBATCH --job-name…
-
Make a cheap model of water placement (Monte Carlo?). This could build off of a routine in openmm that places water and removes them if they are too close (a type of rejection sampling).
https://gi…
-
Dear developers,
I was using vaspsol++ to do the constant potential calculations, however, the code abrrupt abnormally, the errors are ERROR: update_NELECT: your 'vacuum' region is not large …
-
Hi,
Nice work! Many very interesting ideas from the paper!
Since you calculated solvation energy for those compounds, I compared the calculated values to experimental values for the compounds w…
-
it is not i*j but the distance between particle i and j
[Link to Implicit_solvation, qID 18](https://gouldi.wmflabs.org/18)
-
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…
-
I am wondering if others find that the solvation steps within the SCF loop take longer than the DFT steps. I'm trying to decide if this makes sense computationally or if the efficiency of the code cou…
-
I put the system with 86 atoms ,330 electrons on NCI mode via using implicit solvation model ALPB in methanol solvent conformational search with the following Slurm job script.
#!/bin/sh
#SBATCH --j…