Input files and parameters

No VDW interaction

Started by CharleneZ

Replies: 0
Views: 1,210

August 29, 2023, 09:53:57 PM
by CharleneZ

RDF for adsorption

Started by mhaeri

Replies: 0
Views: 1,250

July 22, 2023, 06:31:25 PM
by mhaeri

Problem with pressure calculations during adsorption

Started by Temoor

Replies: 0
Views: 1,291

April 19, 2023, 10:11:17 PM
by Temoor

Generating framework.def and labeling cif by atom type

Started by shu815

Replies: 1
Views: 1,347

June 13, 2023, 12:41:55 PM
by David Dubbeldam

using grids for energy biased monte carlo

Started by wei123

Replies: 2
Views: 1,582

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

Could NOT open file: RestartInitial/System_0/restart*

Started by Nourissa

Replies: 1
Views: 1,614

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

mol file

Started by Nourissa

Replies: 1
Views: 1,649

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

How to use Feymann-Hibbs correction to Lennard-Jones?

Started by Cheng

Replies: 0
Views: 1,708

January 20, 2022, 10:35:48 AM
by Cheng

desorption-example

Started by Nourissa

Replies: 1
Views: 1,722

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

desorption-error

Started by Nourissa

Replies: 1
Views: 1,737

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

Using RestartInitial

Started by vgd_127

Replies: 0
Views: 1,769

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

Problem in adsorption

Started by bluebox3486

Replies: 1
Views: 1,769

September 25, 2022, 05:42:33 PM
by David Dubbeldam

Some problems on the representation of Feynman Hibbs quartic effective potential

Started by Cindy

Replies: 0
Views: 1,858

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

amorphous polymer can be used as adsorbent

Started by h1h2x3

Replies: 1
Views: 1,882

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

The input file for the system with large numbers of atoms

Started by xiaoboy

Replies: 0
Views: 1,919

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

Making OPLS benzene molecules

Started by don

Replies: 0
Views: 1,926

December 02, 2021, 05:20:06 PM
by don

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

Started by mhaeri

Replies: 0
Views: 1,977

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

HYDRATED_ION_WATER potential

Started by haoyuan

Replies: 1
Views: 2,016

March 14, 2022, 07:09:14 PM
by David Dubbeldam

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

Started by Nourissa

Replies: 1
Views: 2,078

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

Crash restart

Started by mhaeri

Replies: 0
Views: 2,079

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