Input files and parameters

Larger computational time with supercell atoms in the CIF file

Started by pbs13

Replies: 2
Views: 8,738

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

Change input file when restart

Started by Haolong

Replies: 4
Views: 11,539

January 10, 2021, 03:34:49 PM
by mhaeri

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

Started by mhaeri

Replies: 0
Views: 7,517

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

Error in connectivity

Started by Monica_Gao

Replies: 3
Views: 9,798

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

Miture Grand canonical MC Fugacity

Started by Christopher

Replies: 2
Views: 9,305

December 23, 2020, 07:35:52 PM
by David Dubbeldam

ReturnPseudoAtomNumber Error

Started by jelco

Replies: 3
Views: 10,720

November 28, 2020, 08:21:11 PM
by David Dubbeldam

1_2_ethanediol TraPPE modell

Started by Christopher

Replies: 6
Views: 16,746

November 04, 2020, 11:02:53 AM
by Christopher

Various CutOff's and their default values

Started by neumannrf

Replies: 3
Views: 11,238

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

Charge equilibration for MOFs

Started by ignas

Replies: 3
Views: 11,489

October 24, 2020, 08:59:20 PM
by behra

SLURM Script help...???

Started by monuplamoodu@yahoo.com

Replies: 1
Views: 8,129

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

Larger amount of molecules in MC calculation of benzene on HZSM-5

Started by cbornes

Replies: 1
Views: 8,858

August 20, 2020, 12:21:26 PM
by dubbelda

Density by NPT MC and MD

Started by ae213

Replies: 1
Views: 9,224

August 20, 2020, 12:18:20 PM
by dubbelda

Defining new molecules for RASPA MC Calculation

Started by manuelbenavent

Replies: 2
Views: 10,862

July 14, 2020, 10:47:07 PM
by manuelbenavent

Establishing water model and simulation pressure setup

Started by Jianbo

Replies: 3
Views: 9,673

July 14, 2020, 12:55:30 PM
by dubbelda

Problem including anisotropic factors for isopropanol AUA4 forcefield

Started by pbs13

Replies: 1
Views: 7,523

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

No scaling in Intra14VDW/Intra14Columb

Started by Eliza

Replies: 1
Views: 7,354

July 05, 2020, 03:04:24 PM
by Christopher

MC and MD inconsistency

Started by skvara.jiri

Replies: 1
Views: 7,229

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

Torsional potential with phase angle term

Started by ae213

Replies: 1
Views: 7,758

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

Gibbs Ensemble MC

Started by Christopher

Replies: 2
Views: 8,286

May 06, 2020, 09:48:07 PM
by Christopher

setup for energy-bias GCMC?

Started by paulboone

Replies: 1
Views: 7,165

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