Input files and parameters

CIF files help

Started by petersbk

Replies: 3
Views: 5,270

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

Idealgasrosenbluchweight

Started by peter

Replies: 2
Views: 2,363

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

Problem including anisotropic factors for isopropanol AUA4 forcefield

Started by pbs13

Replies: 1
Views: 2,541

July 14, 2020, 12:53:03 PM
by dubbelda

Larger computational time with supercell atoms in the CIF file

Started by pbs13

Replies: 2
Views: 2,282

January 13, 2021, 06:58:09 PM
by David Dubbeldam

setup for energy-bias GCMC?

Started by paulboone

Replies: 1
Views: 2,368

April 24, 2020, 07:41:49 PM
by David Dubbeldam

FIXED_BOND vs RIGID_BOND

Started by omarove

Replies: 3
Views: 2,224

August 11, 2021, 08:53:44 AM
by David Dubbeldam

lennard jones parameters

Started by Nourissa

Replies: 1
Views: 2,343

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

TIP4P model

Started by Nourissa

Replies: 1
Views: 2,059

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

desorption-example

Started by Nourissa

Replies: 1
Views: 1,603

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

Could NOT open file: RestartInitial/System_0/restart*

Started by Nourissa

Replies: 1
Views: 1,485

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

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

Started by Nourissa

Replies: 1
Views: 1,971

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

desorption-error

Started by Nourissa

Replies: 1
Views: 1,633

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

two different temperatures

Started by Nourissa

Replies: 2
Views: 2,074

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

mol file

Started by Nourissa

Replies: 1
Views: 1,543

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

steele wall potential for wall-fluid interaction.

Started by nithin1532

Replies: 1
Views: 2,581

July 06, 2019, 04:09:22 PM
by David Dubbeldam

Continuing cycles

Started by nithin1532

Replies: 1
Views: 2,578

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

ExternalTemperature does not work like ExternalPressure

Started by neumannrf

Replies: 5
Views: 3,217

March 14, 2022, 07:05:28 PM
by David Dubbeldam

Various CutOff's and their default values

Started by neumannrf

Replies: 3
Views: 2,617

November 04, 2020, 09:53:18 AM
by Christopher

SLURM Script help...???

Started by monuplamoodu@yahoo.com

Replies: 1
Views: 2,579

September 11, 2020, 08:43:41 PM
by monuplamoodu@yahoo.com

Error in connectivity

Started by Monica_Gao

Replies: 3
Views: 2,536

December 27, 2020, 08:46:41 AM
by Monica_Gao