Input files and parameters

Density by NPT MC and MD

Started by ae213

Replies: 1
Views: 2,624

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

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

Started by cbornes

Replies: 1
Views: 2,581

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

SLURM Script help...???

Started by monuplamoodu@yahoo.com

Replies: 1
Views: 2,576

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

Charge equilibration for MOFs

Started by ignas

Replies: 3
Views: 3,667

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

Various CutOff's and their default values

Started by neumannrf

Replies: 3
Views: 2,613

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

1_2_ethanediol TraPPE modell

Started by Christopher

Replies: 6
Views: 4,034

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

ReturnPseudoAtomNumber Error

Started by jelco

Replies: 3
Views: 3,490

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

Miture Grand canonical MC Fugacity

Started by Christopher

Replies: 2
Views: 2,330

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

Error in connectivity

Started by Monica_Gao

Replies: 3
Views: 2,533

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

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

Started by mhaeri

Replies: 0
Views: 1,914

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

Change input file when restart

Started by Haolong

Replies: 4
Views: 3,396

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

Larger computational time with supercell atoms in the CIF file

Started by pbs13

Replies: 2
Views: 2,279

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

Zero adsorption when intra vdW and Coulomb are on

Started by ae213

Replies: 3
Views: 2,777

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

Flexible and chiral molecules

Started by bz475

Replies: 2
Views: 2,518

January 20, 2021, 05:54:35 PM
by bz475

Error - mixed gas adsorption

Started by chenglong

Replies: 1
Views: 2,406

June 08, 2021, 02:11:36 PM
by David Dubbeldam

Use of dreiding force field

Started by debelan1

Replies: 1
Views: 2,179

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

Density histograms

Started by Haolong

Replies: 3
Views: 2,735

June 08, 2021, 02:28:59 PM
by David Dubbeldam

FIXED_BOND vs RIGID_BOND

Started by omarove

Replies: 3
Views: 2,215

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

RandomAlSubstitution_13X

Started by rshukre

Replies: 2
Views: 2,122

September 28, 2021, 06:45:14 PM
by rshukre

The usage of block_file

Started by Junran Lu

Pages1 2

Replies: 15
Views: 8,457

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