Questions tagged [implicit-solvent]

For questions about using implicit solvent models (e.g. Polarizable Continuum Method, Generalized Born, Conductor-like Screening Model)

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Successfully running parallel gas phase calculation on AMD cloud instance but implicit solvent fails (Local Intel workstation successfully runs both)

I am using an AMD Linux cloud-based instance to ran general optimisation and transition state calculations in parallel. I have noticed that I can run gas phase calculations in parallel but the run ...
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4 votes
1 answer
73 views

Non-equilibrium CPCM for Orca Absorption Spectra

I run into this article[1] in which they figure out that if you want to correctly simulate electronic spectra you have to consider the non-equilibrium solvation. I've made research into the ...
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6 votes
1 answer
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Gaussian Inv3 Error

Does somebody know how to resolve the error Inv3 failed in PCMMkU. Error termination via Lnk1e in /g16/g16/l502.exe at Sat Jan 15 19:18:03 2022. The input is <...
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9 votes
0 answers
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Generalized Born implicit solvent models and pairwise descreening

It seems almost all the common implementations of Generalized Born (GB) implicit solvent models (in Amber, OpenMM etc) use the "pairwise descreening" approximation, which is described in ...
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  • 385
6 votes
0 answers
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TIP5P model for water in RISM [closed]

I want to use the implementation of ESM-RISM from the Otani laboratory using Quantum Espresso. For my system I ask for $H_2O \; (H^+Cl^- \; 1M \; aq.)$, following the literature the best way to ...
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  • 871
7 votes
1 answer
150 views

Two-stage unbinding & binding energies with DFT

I'm trying to calculate the stability of the product of a coordinate bonding process of molecules A and B in the polarizable continuum solvent model (PCM, solvent set to water). I'm getting energies ...
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  • 271
16 votes
1 answer
473 views

How to map the electrostatic potential from GAUSSIAN, on a solvent accessible surface?

Gaussian cubegen and surface generators in Gaussview seem to only allow to map the ESP on SCF densities. I used G16 for the ESP generation. I would like to plot it on the solvent accessible surface. ...
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  • 363
12 votes
2 answers
139 views

Avoiding charge-migration in electronic structure calculations with solvent-like environments

When performing electronic structure calculations on a molecule, one can surround it with point charges to mimic a solvent environment, and lend polarization effects. There is a bit of a caveat ...
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12 votes
3 answers
351 views

Is there any definitive evidence that implicit solvation methods are more accurate than explicit solvation methods for free energy calculations?

I am looking for real data that concludes that implicit solvent models are definitively better than explicit solvent models for solvation free energy calculations. The motivation is a lovely reviewer ...
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