pyPRISM
pyPRISM copied to clipboard
usnistgov
A framework for conducting polymer reference interaction site model (PRISM) calculations
Hi, I'm new to the study of integral equations theories. Can pyPRISM compute RISM site-site structures?
The first example in the tutorial/NB6.Cases.Studies.Nanocomposite notebook fails on _some_ users machines with the following error: > ValueError: Jacobian inversion yielded zero vector. This indicates a bug in the Jacobian...
I have made the changes necessary to implement the R-MMSA, R-MPY, and R-LWC closures. This did require modification of the core files PRISM.py and system.py. I also included a Picard...
Hi I am a new user of pyPRISM and integral equation theory. thus my question may look simple, sorry about that in advance. I have the following question. I would...
Hi I am new user to pyPRISM and integral equation theory. thus my question may look simple, sorry about that in advance. I have the following questions. 1-I would like...
PRISM is often used in the limit of dilution for particulate systems in order to calculate the potential of mean force. For a two component system in this limit, the...
There are two, somewhat separate ways that users might want to 'resize' their system: 1. The user want's to change the ``dr`` or ``length`` of their ``pyPRISM.Domain`` or to interpolate...
All of the examples in the tutorial should also be written to be unit tests. Since we already have the data extracted and pyPRISM scripts written (in the tutorial), this...
Many closures are expressed in terms of bridge functions. pyPRISM would benefit from having a system to easily handle closures in this form. I propose having a BridgeClosure class and...
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 molecular weight. Having molecular closures...