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Defining a parametric flexible molecule in .def file

Started by gunjanauti

Replies: 1
Views: 3,959

May 25, 2024, 12:03:29 PM
by iwanchemist

Help with GCMC Simulation for Water Adsorption in MOF

Started by had-sham

Replies: 2
Views: 100

April 15, 2025, 09:01:03 AM
by Elnaz Jangodaz

Defination of absorbates in RASPA

Started by Haolong

Replies: 1
Views: 4,489

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

Problems installing on Ubuntu

Started by heitorabreu

Replies: 3
Views: 4,803

July 13, 2021, 03:56:57 AM
by etbandung

Force field issue ?

Started by ibnalsham

Replies: 1
Views: 1,015

January 29, 2025, 07:19:33 PM
by David Dubbeldam

How to make snapshots

Started by imaeda

Replies: 1
Views: 4,588

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

Surface area of MgMOF-74

Started by imaeda

Replies: 1
Views: 4,517

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: 4,526

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

Energy Drift - Cations

Started by isaaraujo

Replies: 0
Views: 3,987

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

NPT Simulations

Started by isaaraujo

Replies: 1
Views: 4,222

December 02, 2021, 10:48:39 AM
by David Dubbeldam

NPT-Flexible framework

Started by isaaraujo

Replies: 2
Views: 4,367

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

No general mixing rule but I set is L-B

Started by Jacker

Replies: 1
Views: 762

February 26, 2025, 03:47:11 PM
by David Dubbeldam

How to eliminate the boundary effect in GEMC simulations?

Started by Jianbo

Replies: 3
Views: 4,747

December 23, 2020, 09:20:53 PM
by David Dubbeldam

The difference between PMF/PT-MC and setting each MF/Temperature GCMC job

Started by jimmy

Replies: 2
Views: 4,208

May 05, 2021, 02:11:54 PM
by David Dubbeldam

Use RestartInitial’ to re-compute VTK file

Started by jimmy

Replies: 1
Views: 3,960

November 03, 2021, 08:39:00 AM
by David Dubbeldam

iRASPA cannot display the density map

Started by John Walker

Replies: 1
Views: 2,891

June 10, 2024, 10:23:58 AM
by Lingxiao Qin

Issue with ExtraFrameworkMolecule

Started by Kajum Safiullin

Replies: 2
Views: 4,383

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

Parallel computing with RASPA

Started by kaoutarUM6P

Replies: 1
Views: 2,166

January 29, 2025, 07:25:12 PM
by David Dubbeldam

radial distribution function

Started by kokojiang

Replies: 1
Views: 4,291

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

How to change the atom index in the CIF.file to the format that Raspa can read ?

Started by kokojiang

Replies: 0
Views: 3,547

October 24, 2023, 06:56:23 AM
by kokojiang