Input files and parameters

Help with Simulating Henry's Coefficient of Methane and CO₂ in Water Using RASPA

Started by jemilu

Replies: 0
Views: 1,377

November 27, 2024, 10:02:20 AM
by jemilu

Error while using supercelled structure

Started by jeonghyeon

Replies: 0
Views: 3,786

December 25, 2019, 09:34:18 AM
by jeonghyeon

Establishing water model and simulation pressure setup

Started by Jianbo

Replies: 3
Views: 5,223

July 14, 2020, 12:55:30 PM
by dubbelda

Minimization

Started by Junran Lu

Replies: 2
Views: 5,531

April 10, 2018, 04:35:53 AM
by Junran Lu

Question on Pseudo_atom.def

Started by Junran Lu

Replies: 1
Views: 5,718

April 25, 2018, 05:59:16 PM
by David Dubbeldam

"FlexibleDefinition" option is mandatory?

Started by Junran Lu

Replies: 4
Views: 7,386

March 22, 2018, 02:47:47 AM
by Junran Lu

MoleculeDefinition--critical constants

Started by Junran Lu

Replies: 3
Views: 5,692

April 13, 2018, 09:14:46 AM
by David Dubbeldam

PartionFunction in Reactive Ensemble

Started by Junran Lu

Replies: 2
Views: 4,933

November 13, 2018, 03:59:12 AM
by Junran Lu

The usage of block_file

Started by Junran Lu

Pages1 2

Replies: 15
Views: 13,288

September 28, 2021, 06:52:03 PM
by rshukre

Blocking pockets in MD?

Started by Kajum Safiullin

Replies: 2
Views: 4,742

October 17, 2019, 11:38:26 AM
by Kajum Safiullin

Question about Gibbs simulation of H2

Started by Kimchen

Replies: 0
Views: 0

March 20, 2025, 12:32:28 PM
by Kimchen

turning on polarizability

Started by lifesmiel

Replies: 1
Views: 5,333

March 28, 2018, 09:18:16 PM
by David Dubbeldam

Defining new molecules for RASPA MC Calculation

Started by manuelbenavent

Replies: 2
Views: 5,667

July 14, 2020, 10:47:07 PM
by manuelbenavent

Crash restart

Started by mhaeri

Replies: 1
Views: 5,139

December 05, 2024, 06:20:53 AM
by trannghia207

RDF for adsorption

Started by mhaeri

Replies: 0
Views: 3,569

July 22, 2023, 06:31:25 PM
by mhaeri

start a new simulation based on the final configuration from a previious one

Started by mhaeri

Replies: 0
Views: 3,563

January 06, 2021, 11:24:22 AM
by mhaeri

Error in connectivity

Started by Monica_Gao

Replies: 3
Views: 4,553

December 27, 2020, 08:46:41 AM
by Monica_Gao

SLURM Script help...???

Started by monuplamoodu@yahoo.com

Replies: 1
Views: 4,444

September 11, 2020, 08:43:41 PM
by monuplamoodu@yahoo.com

ExternalTemperature does not work like ExternalPressure

Started by neumannrf

Replies: 5
Views: 5,979

March 14, 2022, 07:05:28 PM
by David Dubbeldam

Various CutOff's and their default values

Started by neumannrf

Replies: 3
Views: 4,795

November 04, 2020, 09:53:18 AM
by Christopher