Input files and parameters

pseudo_atom radii

Started by rshukre

Replies: 3
Views: 6,647

June 13, 2023, 02:09:19 PM
by David Dubbeldam

Single Point Energy Calculation?

Started by sen

Replies: 1
Views: 4,503

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

Error in connectivity

Started by shabnam naderlou

Replies: 7
Views: 10,146

September 29, 2018, 06:50:46 AM
by David Dubbeldam

Raspa taking more time

Started by shivanand

Replies: 1
Views: 4,652

September 12, 2019, 08:15:15 PM
by David Dubbeldam

Understanding the Framework option

Started by shivanand

Replies: 1
Views: 4,722

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

Computing Pressure exerted by fluid between surfaces

Started by shivanand

Replies: 1
Views: 4,049

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

Generating framework.def and labeling cif by atom type

Started by shu815

Replies: 1
Views: 4,000

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

MC and MD inconsistency

Started by skvara.jiri

Replies: 1
Views: 3,944

May 14, 2020, 08:07:21 PM
by David Dubbeldam

Partial atomic charges in molecule.def file?

Started by small_pawn

Replies: 1
Views: 4,118

August 31, 2019, 07:34:51 PM
by David Dubbeldam

Different cutoff for vapor and liquid boxes in Gibbs ensemble MC

Started by ssharlin

Replies: 2
Views: 4,923

June 30, 2022, 10:36:15 PM
by ssharlin

Problem with pressure calculations during adsorption

Started by Temoor

Replies: 0
Views: 3,541

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

MSD: increasing the length of the simulation

Started by VaeS

Replies: 1
Views: 4,392

July 06, 2019, 04:32:55 PM
by David Dubbeldam

Error while using "Grid" option

Started by Vardhan

Replies: 3
Views: 5,882

November 12, 2018, 11:42:57 AM
by David Dubbeldam

Using RestartInitial

Started by vgd_127

Replies: 0
Views: 3,270

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

using grids for energy biased monte carlo

Started by wei123

Replies: 2
Views: 4,505

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

The input file for the system with large numbers of atoms

Started by xiaoboy

Replies: 0
Views: 3,448

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

The flexibility of IRMOF-1

Started by zjuhjx

Replies: 3
Views: 6,208

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