Input files and parameters

"FlexibleDefinition" option is mandatory?

Started by Junran Lu

Replies: 4
Views: 53,123

March 22, 2018, 02:47:47 AM
by Junran Lu

1_2_ethanediol TraPPE modell

Started by Christopher

Replies: 6
Views: 67,426

November 04, 2020, 11:02:53 AM
by Christopher

22Bet

Started by kibik31958

Replies: 0
Views: 8,766

June 22, 2026, 07:49:47 PM
by kibik31958

About modifying the potential energy formula inside the RASPA source code

Started by Cindy

Replies: 1
Views: 36,736

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

amorphous polymer can be used as adsorbent

Started by h1h2x3

Replies: 1
Views: 36,842

March 14, 2022, 06:58:12 PM
by David Dubbeldam

Anisotropic volume change in Box definition

Started by Amal k

Replies: 0
Views: 34,959

November 13, 2025, 02:28:00 PM
by Amal k

Average configuration as restart-file

Started by ae213

Replies: 1
Views: 36,142

August 31, 2019, 07:37:30 PM
by David Dubbeldam

BarrierCrossing examples?

Started by haoyuan

Replies: 1
Views: 37,521

May 08, 2018, 01:38:05 PM
by David Dubbeldam

Blocking pockets in MD?

Started by Kajum Safiullin

Replies: 2
Views: 43,646

October 17, 2019, 11:38:26 AM
by Kajum Safiullin

British English vs American English in Word Games

Started by infinitewordle

Replies: 0
Views: 660

August 12, 2026, 04:27:34 PM
by infinitewordle

Bulk Density Validation by MC

Started by Bourne

Replies: 0
Views: 35,454

August 07, 2024, 04:04:41 AM
by Bourne

Calculation of adsorbed liquid mixture

Started by Fan Honglei

Replies: 2
Views: 43,877

November 08, 2021, 02:38:17 AM
by Fan Honglei

CB/CFC Monte Carlo Input File

Started by hooman

Replies: 0
Views: 33,721

April 11, 2025, 06:47:04 PM
by hooman

Change input file when restart

Started by Haolong

Replies: 4
Views: 50,897

January 10, 2021, 03:34:49 PM
by mhaeri

Charge equilibration for MOFs

Started by ignas

Replies: 3
Views: 51,311

October 24, 2020, 08:59:20 PM
by behra

ChargeFromChargeEquilibration

Started by anne

Replies: 4
Views: 49,839

January 28, 2019, 07:57:40 PM
by David Dubbeldam

chemical potential in input file

Started by ae213

Replies: 2
Views: 45,286

October 01, 2018, 08:06:52 PM
by ae213

Choosing space group

Started by Eliyhau

Replies: 1
Views: 35,331

April 09, 2020, 09:42:02 AM
by David Dubbeldam

CIF files help

Started by petersbk

Replies: 3
Views: 51,874

July 06, 2019, 04:24:19 PM
by David Dubbeldam

Computing Pressure exerted by fluid between surfaces

Started by shivanand

Replies: 1
Views: 34,507

August 31, 2019, 07:32:41 PM
by David Dubbeldam