Input files and parameters

Crash restart

Started by mhaeri

Replies: 0
Views: 1,854

September 16, 2023, 03:50:30 AM
by mhaeri

No VDW interaction

Started by CharleneZ

Replies: 0
Views: 1,159

August 29, 2023, 09:53:57 PM
by CharleneZ

RDF for adsorption

Started by mhaeri

Replies: 0
Views: 1,195

July 22, 2023, 06:31:25 PM
by mhaeri

using grids for energy biased monte carlo

Started by wei123

Replies: 2
Views: 1,516

June 22, 2023, 09:05:35 AM
by wei123

pseudo_atom radii

Started by rshukre

Replies: 3
Views: 3,367

June 13, 2023, 02:09:19 PM
by David Dubbeldam

Generating framework.def and labeling cif by atom type

Started by shu815

Replies: 1
Views: 1,290

June 13, 2023, 12:41:55 PM
by David Dubbeldam

Problem with pressure calculations during adsorption

Started by Temoor

Replies: 0
Views: 1,250

April 19, 2023, 10:11:17 PM
by Temoor

mol file

Started by Nourissa

Replies: 1
Views: 1,597

November 22, 2022, 10:12:01 AM
by David Dubbeldam

Could NOT open file: RestartInitial/System_0/restart*

Started by Nourissa

Replies: 1
Views: 1,556

November 08, 2022, 05:01:34 AM
by Z.GAO

desorption-error

Started by Nourissa

Replies: 1
Views: 1,687

September 25, 2022, 05:55:10 PM
by David Dubbeldam

desorption-example

Started by Nourissa

Replies: 1
Views: 1,664

September 25, 2022, 05:51:53 PM
by David Dubbeldam

Problem in adsorption

Started by bluebox3486

Replies: 1
Views: 1,712

September 25, 2022, 05:42:33 PM
by David Dubbeldam

Idealgasrosenbluchweight

Started by peter

Replies: 2
Views: 2,426

July 16, 2022, 01:00:43 PM
by peter

Different cutoff for vapor and liquid boxes in Gibbs ensemble MC

Started by ssharlin

Replies: 2
Views: 2,242

June 30, 2022, 10:36:15 PM
by ssharlin

How to define 'radii' in the pseudo_atom.def file

Started by j.pu@hotmail.com

Replies: 2
Views: 2,211

June 12, 2022, 04:04:44 AM
by j.pu@hotmail.com

TIP4P model

Started by Nourissa

Replies: 1
Views: 2,128

May 27, 2022, 01:53:56 PM
by David Dubbeldam

two different temperatures

Started by Nourissa

Replies: 2
Views: 2,137

May 27, 2022, 01:51:45 PM
by David Dubbeldam

About modifying the potential energy formula inside the RASPA source code

Started by Cindy

Replies: 1
Views: 2,219

May 27, 2022, 01:47:08 PM
by David Dubbeldam

lennard jones parameters

Started by Nourissa

Replies: 1
Views: 2,408

April 18, 2022, 07:39:16 PM
by David Dubbeldam

UNIT CELL and affect on adsorption output ---- important

Started by Nourissa

Replies: 1
Views: 2,026

April 18, 2022, 07:34:27 PM
by David Dubbeldam