Input files and parameters

Zero adsorption when intra vdW and Coulomb are on

Started by ae213

Replies: 3
Views: 4,719

January 13, 2021, 07:03:01 PM
by David Dubbeldam

Various CutOff's and their default values

Started by neumannrf

Replies: 3
Views: 4,795

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

Using RestartInitial

Started by vgd_127

Replies: 0
Views: 3,267

December 28, 2021, 01:00:06 PM
by vgd_127

using grids for energy biased monte carlo

Started by wei123

Replies: 2
Views: 4,500

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

Use of dreiding force field

Started by debelan1

Replies: 1
Views: 3,826

June 08, 2021, 02:26:43 PM
by David Dubbeldam

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

Started by Nourissa

Replies: 1
Views: 3,823

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

Understanding the Framework option

Started by shivanand

Replies: 1
Views: 4,717

July 06, 2019, 04:05:43 PM
by David Dubbeldam

two different temperatures

Started by Nourissa

Replies: 2
Views: 4,414

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

turning on polarizability

Started by lifesmiel

Replies: 1
Views: 5,333

March 28, 2018, 09:18:16 PM
by David Dubbeldam

TraPPE-EH force field in molecule definitions

Started by GIV

Replies: 1
Views: 4,531

December 05, 2019, 04:28:53 PM
by David Dubbeldam

Torsional potential with phase angle term

Started by ae213

Replies: 1
Views: 3,965

May 14, 2020, 08:05:08 PM
by David Dubbeldam

TIP4P model

Started by Nourissa

Replies: 1
Views: 4,567

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

The usage of block_file

Started by Junran Lu

Pages1 2

Replies: 15
Views: 13,288

September 28, 2021, 06:52:03 PM
by rshukre

The input file for the system with large numbers of atoms

Started by xiaoboy

Replies: 0
Views: 3,447

December 30, 2021, 10:15:30 AM
by xiaoboy

The flexibility of IRMOF-1

Started by zjuhjx

Replies: 3
Views: 6,205

May 14, 2018, 08:18:21 AM
by zjuhjx

steele wall potential for wall-fluid interaction.

Started by nithin1532

Replies: 1
Views: 4,405

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

start a new simulation based on the final configuration from a previious one

Started by mhaeri

Replies: 0
Views: 3,563

January 06, 2021, 11:24:22 AM
by mhaeri

Some problems on the representation of Feynman Hibbs quartic effective potential

Started by Cindy

Replies: 0
Views: 3,502

April 12, 2022, 03:25:12 AM
by Cindy

SLURM Script help...???

Started by monuplamoodu@yahoo.com

Replies: 1
Views: 4,444

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

Single Point Energy Calculation?

Started by sen

Replies: 1
Views: 4,501

January 17, 2019, 04:58:36 PM
by David Dubbeldam