General

LAMMPS.trj file to cif

Started by bphan

Replies: 11
Views: 84,547

June 06, 2022, 05:53:49 PM
by bphan

iRASPA Potential Energy Surface

Started by Cecilia

Replies: 2
Views: 44,213

March 18, 2026, 09:51:13 AM
by Deighton

The preprocessor macro `STDC_HEADERS' is obsolete.

Started by cicci

Replies: 1
Views: 37,665

April 08, 2026, 10:28:10 AM
by Deighton

Limit on the number of atoms

Started by cvm14

Replies: 3
Views: 47,786

July 29, 2026, 08:19:37 AM
by ramika

_atom_site_disorder_group in .cif file

Started by gunjanauti

Replies: 1
Views: 39,909

September 25, 2022, 05:36:46 PM
by David Dubbeldam

MOF structure atoms not shown in Movies

Started by had-sham

Replies: 2
Views: 41,715

January 23, 2026, 09:22:00 AM
by Rossetti

Generating Adsorbate Density Profiles from GCMC Restart Files in RASPA

Started by had-sham

Replies: 2
Views: 42,143

August 17, 2026, 06:53:54 PM
by dubbelda

Is measuring distance function available in iRASPA on Windows?

Started by Lingxiao Qin

Replies: 1
Views: 41,697

June 13, 2023, 01:47:37 PM
by David Dubbeldam

Can the cavity of a MOF be indicated by a sphere in iRASPA?

Started by Lingxiao Qin

Replies: 4
Views: 66,037

March 27, 2026, 10:09:56 AM
by Deighton

Movies.pdb file issue

Started by manjusharma

Replies: 1
Views: 38,667

January 11, 2026, 07:35:20 AM
by Ochsman0339

CIF file

Started by Mohammad Ahmadi

Replies: 1
Views: 39,961

April 18, 2022, 07:43:09 PM
by David Dubbeldam

reinsertion move used on charged ions

Started by Mohammad Ahmadi

Replies: 0
Views: 37,257

June 09, 2022, 03:33:54 PM
by Mohammad Ahmadi

Status of iRASPA-QT

Started by petersbk

Replies: 1
Views: 43,403

September 18, 2019, 09:07:20 PM
by David Dubbeldam

How to get movie from MD

Started by sara abbasi

Replies: 3
Views: 48,117

June 14, 2022, 09:33:53 PM
by David Dubbeldam

Heat of adsorption calculation problem

Started by SEB

Replies: 1
Views: 38,348

January 11, 2026, 07:32:28 AM
by Ochsman0339

What is the source of GenericMOF FF?

Started by Sipra Mohapatra

Replies: 1
Views: 41,942

April 28, 2025, 08:48:48 PM
by David Dubbeldam

Warning messages during enthalpy of adsorption calculation

Started by sridhar

Replies: 1
Views: 40,001

June 13, 2023, 12:34:28 PM
by David Dubbeldam

Why are absolute/excess sorptions calculated consistently?

Started by Z.GAO

Replies: 1
Views: 41,113

June 13, 2023, 12:59:20 PM
by David Dubbeldam

Superimposing pdb files using iRASPA

Started by zhaoli2023

Replies: 1
Views: 45,093

September 19, 2019, 08:00:13 PM
by David Dubbeldam

How to make adsorption density maps using RASPA and iRASPA?

Started by Zihan Zhou

Replies: 2
Views: 47,283

September 30, 2024, 10:55:24 AM
by dubbelda