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Atomization energies in partition function for charged systems

Started by w_wonder

Replies: 1
Views: 42,762

June 13, 2023, 02:11:06 PM
by David Dubbeldam

About Atoms named xx+number in cif File which cannot be read by RASPA.

Started by Yu_Zhuochen

Replies: 1
Views: 43,392

June 13, 2023, 02:02:28 PM
by David Dubbeldam

radial distribution function

Started by kokojiang

Replies: 1
Views: 39,037

June 13, 2023, 01:58:25 PM
by David Dubbeldam

Error loading VTK output and lack of H on methane

Started by sundberg

Replies: 3
Views: 46,708

June 13, 2023, 01:02:20 PM
by David Dubbeldam

About the relation between Paritition and LnPartition for NH3

Started by w_wonder

Replies: 7
Views: 74,098

June 13, 2023, 12:52:23 PM
by David Dubbeldam

How the partition function for propene in the RASPA manual was obtained?

Started by w_wonder

Replies: 1
Views: 39,478

June 13, 2023, 12:50:29 PM
by David Dubbeldam

Problem with pressure calculations during adsorption

Started by Temoor

Replies: 2
Views: 43,318

June 13, 2023, 12:47:02 PM
by David Dubbeldam

GCMC vs MCNPT

Started by mhaeri

Replies: 1
Views: 38,091

June 13, 2023, 12:45:10 PM
by David Dubbeldam

Very beginner question

Started by extremesonic01

Replies: 2
Views: 45,203

June 13, 2023, 12:40:19 PM
by David Dubbeldam

RxMC ensemble

Started by Mohammad Ahmadi

Replies: 0
Views: 34,084

June 13, 2023, 08:15:32 AM
by Mohammad Ahmadi

about the Torsion in molecule.def file

Started by raspa666

Replies: 4
Views: 46,508

June 12, 2023, 12:35:05 PM
by raspa666

Mismatch between experimental and modelled data - forcefields?

Started by Xaiver

Replies: 0
Views: 32,219

April 04, 2023, 03:12:19 AM
by Xaiver

error message on restart after crash

Started by virginia314

Replies: 1
Views: 36,461

January 11, 2023, 08:08:05 PM
by David Dubbeldam

Phase state in MC simulation of grand canonical ensemble

Started by alexam

Replies: 1
Views: 37,342

September 25, 2022, 05:58:14 PM
by David Dubbeldam

Henrys Constant output

Started by bphan

Replies: 0
Views: 34,573

June 23, 2022, 07:46:06 PM
by bphan

list of configurational moves in .def file

Started by ae213

Replies: 2
Views: 43,667

June 23, 2022, 06:17:44 PM
by ae213

Re:negative MSD slope

Started by sara abbasi

Replies: 3
Views: 46,081

June 04, 2022, 07:06:06 PM
by David Dubbeldam

Enthalpy of adsorption for binary mixture

Started by AHF

Replies: 1
Views: 38,090

March 14, 2022, 07:13:39 PM
by David Dubbeldam

Energy Drift - Cations

Started by isaaraujo

Replies: 0
Views: 34,787

January 08, 2022, 09:52:04 AM
by isaaraujo

Why the excess adsorption is negative, absolute adsorption is zero when doing MC

Started by YadiJiang

Replies: 2
Views: 43,445

December 09, 2021, 08:06:45 AM
by sara abbasi