Input files and parameters

"FlexibleDefinition" option is mandatory?

Started by Junran Lu

Replies: 4
Views: 5,631

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

1_2_ethanediol TraPPE modell

Started by Christopher

Replies: 6
Views: 5,091

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

About modifying the potential energy formula inside the RASPA source code

Started by Cindy

Replies: 1
Views: 2,791

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

amorphous polymer can be used as adsorbent

Started by h1h2x3

Replies: 1
Views: 2,256

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

Average configuration as restart-file

Started by ae213

Replies: 1
Views: 2,855

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

BarrierCrossing examples?

Started by haoyuan

Replies: 1
Views: 3,742

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

Blocking pockets in MD?

Started by Kajum Safiullin

Replies: 2
Views: 3,263

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

Bulk Density Validation by MC

Started by Bourne

Replies: 0
Views: 475

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

Calculation of adsorbed liquid mixture

Started by Fan Honglei

Replies: 2
Views: 2,758

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

Change input file when restart

Started by Haolong

Replies: 4
Views: 4,048

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

Charge equilibration for MOFs

Started by ignas

Replies: 3
Views: 4,316

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

ChargeFromChargeEquilibration

Started by anne

Replies: 4
Views: 5,536

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

chemical potential in input file

Started by ae213

Replies: 2
Views: 4,258

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

Choosing space group

Started by Eliyhau

Replies: 1
Views: 2,918

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

CIF files help

Started by petersbk

Replies: 3
Views: 5,974

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

Computing Pressure exerted by fluid between surfaces

Started by shivanand

Replies: 1
Views: 2,678

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

Configuration Files

Started by arsgk

Replies: 1
Views: 3,358

November 26, 2018, 06:54:08 PM
by David Dubbeldam

Continuing cycles

Started by nithin1532

Replies: 1
Views: 2,943

July 06, 2019, 04:26:03 PM
by David Dubbeldam

Could NOT open file: RestartInitial/System_0/restart*

Started by Nourissa

Replies: 1
Views: 2,202

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

Crash restart

Started by mhaeri

Replies: 0
Views: 2,889

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