Input files and parameters

No VDW interaction

Started by CharleneZ

Replies: 2
Views: 51,684

April 25, 2025, 03:30:36 PM
by justyna

Only one Framework atom taken from .cif file

Started by petersbk

Replies: 7
Views: 77,212

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

Partial atomic charges in molecule.def file?

Started by small_pawn

Replies: 1
Views: 33,809

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

PartionFunction in Reactive Ensemble

Started by Junran Lu

Replies: 2
Views: 42,534

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

Problem in adsorption

Started by bluebox3486

Replies: 1
Views: 39,058

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

Problem including anisotropic factors for isopropanol AUA4 forcefield

Started by pbs13

Replies: 1
Views: 35,914

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

Problem with pressure calculations during adsorption

Started by Temoor

Replies: 0
Views: 36,627

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

pseudo_atom radii

Started by rshukre

Replies: 3
Views: 59,701

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

Question about Gibbs simulation of H2

Started by Kimchen

Replies: 0
Views: 33,682

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

Question on how to describe ions' chemical potential

Started by Haolong

Replies: 2
Views: 40,154

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

Question on Pseudo_atom.def

Started by Junran Lu

Replies: 1
Views: 38,736

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

RandomAlSubstitution_13X

Started by rshukre

Replies: 2
Views: 43,823

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

Raspa taking more time

Started by shivanand

Replies: 1
Views: 35,192

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

RDF for adsorption

Started by mhaeri

Replies: 0
Views: 36,546

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

ReturnPseudoAtomNumber Error

Started by jelco

Replies: 3
Views: 45,659

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

Run RASPA simulation with Rigid MOF structure

Started by AntonioDouglas

Replies: 1
Views: 44,758

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

Segmentation fault (core dumped )

Started by behra

Replies: 2
Views: 41,315

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

setup for energy-bias GCMC?

Started by paulboone

Replies: 1
Views: 33,851

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

Single Point Energy Calculation?

Started by sen

Replies: 1
Views: 35,374

January 17, 2019, 04:58:36 PM
by David Dubbeldam

SLURM Script help...???

Started by monuplamoodu@yahoo.com

Replies: 1
Views: 37,647

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