Input files and parameters

setup for energy-bias GCMC?

Started by paulboone

Replies: 1
Views: 2,367

April 24, 2020, 07:41:49 PM
by David Dubbeldam

Segmentation fault (core dumped )

Started by behra

Replies: 2
Views: 2,917

March 14, 2022, 06:56:34 PM
by David Dubbeldam

ReturnPseudoAtomNumber Error

Started by jelco

Replies: 3
Views: 3,493

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

RDF for adsorption

Started by mhaeri

Replies: 0
Views: 1,143

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

Raspa taking more time

Started by shivanand

Replies: 1
Views: 2,920

September 12, 2019, 08:15:15 PM
by David Dubbeldam

RandomAlSubstitution_13X

Started by rshukre

Replies: 2
Views: 2,123

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

Question on Pseudo_atom.def

Started by Junran Lu

Replies: 1
Views: 3,908

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

Question on how to describe ions' chemical potential

Started by Haolong

Replies: 2
Views: 2,722

February 12, 2020, 05:49:39 AM
by Haolong

pseudo_atom radii

Started by rshukre

Replies: 3
Views: 3,289

June 13, 2023, 02:09:19 PM
by David Dubbeldam

Problem with pressure calculations during adsorption

Started by Temoor

Replies: 0
Views: 1,198

April 19, 2023, 10:11:17 PM
by Temoor

Problem including anisotropic factors for isopropanol AUA4 forcefield

Started by pbs13

Replies: 1
Views: 2,540

July 14, 2020, 12:53:03 PM
by dubbelda

Problem in adsorption

Started by bluebox3486

Replies: 1
Views: 1,653

September 25, 2022, 05:42:33 PM
by David Dubbeldam

PartionFunction in Reactive Ensemble

Started by Junran Lu

Replies: 2
Views: 3,126

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

Partial atomic charges in molecule.def file?

Started by small_pawn

Replies: 1
Views: 2,454

August 31, 2019, 07:34:51 PM
by David Dubbeldam

Only one Framework atom taken from .cif file

Started by petersbk

Replies: 7
Views: 5,746

April 23, 2019, 02:02:41 PM
by petersbk

No VDW interaction

Started by CharleneZ

Replies: 0
Views: 1,098

August 29, 2023, 09:53:57 PM
by CharleneZ

No scaling in Intra14VDW/Intra14Columb

Started by Eliza

Replies: 1
Views: 2,201

July 05, 2020, 03:04:24 PM
by Christopher

MSD: increasing the length of the simulation

Started by VaeS

Replies: 1
Views: 2,683

July 06, 2019, 04:32:55 PM
by David Dubbeldam

MoleculeDefinition--critical constants

Started by Junran Lu

Replies: 3
Views: 3,686

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

mol file

Started by Nourissa

Replies: 1
Views: 1,542

November 22, 2022, 10:12:01 AM
by David Dubbeldam