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An error in the be_polyelectrolyte model was identified prior to release 4.2.0 and corrected. The error has been carried since 1998 and there was no quick and easy external validation of that change,…
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Hand-tuned random model generators have not been defined for rpa, onion or spherical_sld.
See *random* function in core_multi_shell model definition for an example of how to define random generators …
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Molecular closures are necessary for doing calculations of phase separating systems with thermal interactions. Without these closures, PRISM predicts the wrong critical temperature scaling with molecu…
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Despite discussion at codecamp IV that all parameters should be standardized along a set of rules, as is expected in such a big effort a number of inconsistncies have crept in. As per ticket #775 the…
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Hi, I have been trying to parametrize a small molecule using OpenMM. I have tried looking in the FQA section, but I still haven't been able to find a solution to my problem. Every time I try to run, I…
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capped_cylinder computations could be improved - see notes included in the .py file, current model requires user to keep cap radius > cylinder radius
ticket submitted by Richard, but assigned to PAK…
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### Introduction
Hi, my name is Adarsh Shajimon and I'm a PhD Candidate at the Environmental biotechnology section of the Biotechnology department in the faculty of Applied Sciences. I am from …
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**Summary**
Simulating accurately charged particles in DPD simulations involves the use of a smeared charge (Slater type) that is available in the pair style coul/slater. [Minerva González-Melchor…
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**Submitting author:** @pw0908 (Pierre Walker)
**Repository:** https://github.com/bbye98/mdcraft
**Branch with paper.md** (empty if default branch): main
**Version:** v1.2.0
**Editor:** @srmnitc
**Rev…
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Hi everyone,
I have run the equilibration of a polyelectrolyte in AMBER with the ff19SB forcefield and I'm currently attempting to use this output as an input to run simulations using the AMOEBA fo…