Input files and parameters

Establishing water model and simulation pressure setup

Started by Jianbo

Replies: 3
Views: 9,579

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

Zero adsorption when intra vdW and Coulomb are on

Started by ae213

Replies: 3
Views: 9,606

January 13, 2021, 07:03:01 PM
by David Dubbeldam

Idealgasrosenbluchweight

Started by peter

Replies: 2
Views: 9,649

July 16, 2022, 01:00:43 PM
by peter

Error in connectivity

Started by Monica_Gao

Replies: 3
Views: 9,649

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

Question on Pseudo_atom.def

Started by Junran Lu

Replies: 1
Views: 9,732

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

RandomAlSubstitution_13X

Started by rshukre

Replies: 2
Views: 9,962

September 28, 2021, 06:45:14 PM
by rshukre

Minimization

Started by Junran Lu

Replies: 2
Views: 9,985

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

Error while using "Grid" option

Started by Vardhan

Replies: 3
Views: 10,189

November 12, 2018, 11:42:57 AM
by David Dubbeldam

Different cutoff for vapor and liquid boxes in Gibbs ensemble MC

Started by ssharlin

Replies: 2
Views: 10,257

June 30, 2022, 10:36:15 PM
by ssharlin

ReturnPseudoAtomNumber Error

Started by jelco

Replies: 3
Views: 10,612

November 28, 2020, 08:21:11 PM
by David Dubbeldam

MoleculeDefinition--critical constants

Started by Junran Lu

Replies: 3
Views: 10,667

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

Defining new molecules for RASPA MC Calculation

Started by manuelbenavent

Replies: 2
Views: 10,756

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

Run RASPA simulation with Rigid MOF structure

Started by AntonioDouglas

Replies: 1
Views: 10,905

September 07, 2024, 08:51:18 AM
by Lingxiao Qin

Generating framework.def and labeling cif by atom type

Started by shu815

Replies: 1
Views: 11,035

June 13, 2023, 12:41:55 PM
by David Dubbeldam

chemical potential in input file

Started by ae213

Replies: 2
Views: 11,076

October 01, 2018, 08:06:52 PM
by ae213

Various CutOff's and their default values

Started by neumannrf

Replies: 3
Views: 11,084

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

Charge equilibration for MOFs

Started by ignas

Replies: 3
Views: 11,361

October 24, 2020, 08:59:20 PM
by behra

Crash restart

Started by mhaeri

Replies: 1
Views: 11,385

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

Change input file when restart

Started by Haolong

Replies: 4
Views: 11,401

January 10, 2021, 03:34:49 PM
by mhaeri

MOF structure is distroyed at end of simulation+ No saturation point in isotherm

Started by reshmajose

Replies: 3
Views: 11,467

June 04, 2018, 01:39:19 PM
by Pezhman Zarabadi-Poor