General

LAMMPS.trj file to cif

Started by bphan

Replies: 11
Views: 7,665

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

iRASPA Potential Energy Surface

Started by Cecilia

Replies: 1
Views: 3,080

September 30, 2024, 10:46:32 AM
by dubbelda

Limit on the number of atoms

Started by cvm14

Replies: 1
Views: 1,598

April 28, 2025, 08:50:42 PM
by David Dubbeldam

_atom_site_disorder_group in .cif file

Started by gunjanauti

Replies: 1
Views: 4,780

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

Generating Adsorbate Density Profiles from GCMC Restart Files in RASPA

Started by had-sham

Replies: 0
Views: 80

May 11, 2025, 12:48:17 PM
by had-sham

MOF structure atoms not shown in Movies

Started by had-sham

Replies: 0
Views: 42

May 11, 2025, 12:39:53 PM
by had-sham

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

Started by Lingxiao Qin

Replies: 3
Views: 6,759

September 30, 2024, 01:45:40 PM
by dubbelda

Is measuring distance function available in iRASPA on Windows?

Started by Lingxiao Qin

Replies: 1
Views: 4,840

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

reinsertion move used on charged ions

Started by Mohammad Ahmadi

Replies: 0
Views: 4,924

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

CIF file

Started by Mohammad Ahmadi

Replies: 1
Views: 5,272

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

Status of iRASPA-QT

Started by petersbk

Replies: 1
Views: 10,939

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

How to get movie from MD

Started by sara abbasi

Replies: 3
Views: 5,774

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

What is the source of GenericMOF FF?

Started by Sipra Mohapatra

Replies: 1
Views: 1,018

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

Warning messages during enthalpy of adsorption calculation

Started by sridhar

Replies: 1
Views: 4,426

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

Why are absolute/excess sorptions calculated consistently?

Started by Z.GAO

Replies: 1
Views: 5,032

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

Superimposing pdb files using iRASPA

Started by zhaoli2023

Replies: 1
Views: 11,446

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: 4,988

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