General

RASPA2 Run File

Started by al2

Replies: 1
Views: 4,058

August 31, 2021, 08:31:21 PM
by David Dubbeldam

radial distribution function

Started by kokojiang

Replies: 1
Views: 4,114

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

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

Started by w_wonder

Replies: 1
Views: 4,143

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

Enthalpy of adsorption for binary mixture

Started by AHF

Replies: 1
Views: 4,149

March 14, 2022, 07:13:39 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: 4,156

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

Atomization energies in partition function for charged systems

Started by w_wonder

Replies: 1
Views: 4,156

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

NPT-Flexible framework

Started by isaaraujo

Replies: 2
Views: 4,189

December 01, 2021, 04:29:31 PM
by isaaraujo

Issue with ExtraFrameworkMolecule

Started by Kajum Safiullin

Replies: 2
Views: 4,208

December 25, 2020, 11:41:41 AM
by Kajum Safiullin

Henrys Constant output

Started by bphan

Replies: 0
Views: 4,222

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

Grid potentials for mobile cations in MC/GCMC simulations

Started by AHF

Replies: 2
Views: 4,248

October 05, 2021, 07:08:43 PM
by AHF

Warning: Reinsertion used on the charged ions

Started by Monica_Gao

Replies: 1
Views: 4,266

January 07, 2021, 08:02:11 PM
by David Dubbeldam

High-Pressure Simulations

Started by SierraEcho

Replies: 2
Views: 4,303

July 29, 2021, 02:40:33 PM
by SierraEcho

Mg and K cations .def file

Started by ergrhn

Replies: 1
Views: 4,323

May 26, 2020, 05:57:06 PM
by David Dubbeldam

Defination of absorbates in RASPA

Started by Haolong

Replies: 1
Views: 4,331

September 25, 2020, 11:49:55 AM
by David Dubbeldam

Problem with pressure calculations during adsorption

Started by Temoor

Replies: 2
Views: 4,339

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

Surface area of MgMOF-74

Started by imaeda

Replies: 1
Views: 4,349

August 20, 2020, 12:04:39 PM
by dubbelda

How to run the Gibbs ensemble MC simulation of 3 boxes

Started by imaeda

Replies: 3
Views: 4,351

November 03, 2021, 08:43:14 AM
by David Dubbeldam

Cation Doping to a Structure and then Calculate Adsorption of Hydrogen

Started by cud

Replies: 1
Views: 4,381

March 01, 2020, 09:42:36 AM
by David Dubbeldam

How to make snapshots

Started by imaeda

Replies: 1
Views: 4,431

October 20, 2020, 06:54:17 PM
by David Dubbeldam

Irreproducible Partial Charges uing Qeq method

Started by AHF

Replies: 2
Views: 4,505

June 22, 2021, 06:24:08 PM
by AHF