General

Parallel computing with RASPA

Started by kaoutarUM6P

Replies: 0
Views: 253

November 13, 2024, 03:09:42 PM
by kaoutarUM6P

RxMC ensemble

Started by Mohammad Ahmadi

Replies: 8
Views: 4,817

September 30, 2024, 01:52:27 PM
by dubbelda

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

Started by Lingxiao Qin

Replies: 3
Views: 3,328

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

Enthalpy of adsorption

Started by Mohammad Ahmadi

Replies: 1
Views: 1,970

September 30, 2024, 01:07:58 PM
by dubbelda

Inaccurate Adsorption Isotherms obtained for H2 Adsorption on IRMOF-1 at 77K

Started by sridhar

Replies: 1
Views: 2,058

September 30, 2024, 10:58:16 AM
by dubbelda

How to make adsorption density maps using RASPA and iRASPA?

Started by Zihan Zhou

Replies: 2
Views: 2,508

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

Single point calculation for a defined positions

Started by Sara

Replies: 1
Views: 818

September 30, 2024, 10:52:36 AM
by dubbelda

MM3

Started by Sara

Replies: 1
Views: 855

September 30, 2024, 10:49:15 AM
by dubbelda

iRASPA Potential Energy Surface

Started by Cecilia

Replies: 1
Views: 830

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

The name of RASPA

Started by sara abbasi

Replies: 0
Views: 2,071

March 18, 2024, 08:07:55 PM
by sara abbasi

Is measuring distance function available in iRASPA on Windows?

Started by Lingxiao Qin

Replies: 1
Views: 2,456

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

Why are absolute/excess sorptions calculated consistently?

Started by Z.GAO

Replies: 1
Views: 2,622

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

Warning messages during enthalpy of adsorption calculation

Started by sridhar

Replies: 1
Views: 2,180

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

error message on restart after crash

Started by virginia314

Replies: 1
Views: 2,444

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: 2,720

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

_atom_site_disorder_group in .cif file

Started by gunjanauti

Replies: 1
Views: 2,662

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

Henrys Constant output

Started by bphan

Replies: 0
Views: 3,032

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

How to get movie from MD

Started by sara abbasi

Replies: 3
Views: 3,444

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

reinsertion move used on charged ions

Started by Mohammad Ahmadi

Replies: 0
Views: 2,945

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

LAMMPS.trj file to cif

Started by bphan

Replies: 11
Views: 4,887

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