Input files and parameters

Various CutOff's and their default values

Started by neumannrf

Replies: 3
Views: 4,988

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

ExternalTemperature does not work like ExternalPressure

Started by neumannrf

Replies: 5
Views: 6,204

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

Ideal Gas Rosenbluth Weight Greater Than One

Started by ngantzler

Replies: 0
Views: 2,707

May 28, 2024, 08:15:16 PM
by ngantzler

steele wall potential for wall-fluid interaction.

Started by nithin1532

Replies: 1
Views: 4,572

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

Continuing cycles

Started by nithin1532

Replies: 1
Views: 4,500

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

desorption-example

Started by Nourissa

Replies: 1
Views: 4,448

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

TIP4P model

Started by Nourissa

Replies: 1
Views: 4,736

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

lennard jones parameters

Started by Nourissa

Replies: 1
Views: 4,604

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

mol file

Started by Nourissa

Replies: 1
Views: 4,155

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

two different temperatures

Started by Nourissa

Replies: 2
Views: 4,575

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

desorption-error

Started by Nourissa

Replies: 1
Views: 4,274

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

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

Started by Nourissa

Replies: 1
Views: 3,992

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

Could NOT open file: RestartInitial/System_0/restart*

Started by Nourissa

Replies: 1
Views: 4,187

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

FIXED_BOND vs RIGID_BOND

Started by omarove

Replies: 3
Views: 4,328

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

setup for energy-bias GCMC?

Started by paulboone

Replies: 1
Views: 4,149

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

Problem including anisotropic factors for isopropanol AUA4 forcefield

Started by pbs13

Replies: 1
Views: 4,430

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: 4,344

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

Idealgasrosenbluchweight

Started by peter

Replies: 2
Views: 5,088

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

CIF files help

Started by petersbk

Replies: 3
Views: 8,108

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

Only one Framework atom taken from .cif file

Started by petersbk

Replies: 7
Views: 9,248

April 23, 2019, 02:02:41 PM
by petersbk