Input files and parameters

CIF files help

Started by petersbk

Replies: 3
Views: 11,702

July 06, 2019, 04:24:19 PM
by David Dubbeldam

Zero adsorption when intra vdW and Coulomb are on

Started by ae213

Replies: 3
Views: 7,875

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

MoleculeDefinition--critical constants

Started by Junran Lu

Replies: 3
Views: 8,974

April 13, 2018, 09:14:46 AM
by David Dubbeldam

Density histograms

Started by Haolong

Replies: 3
Views: 7,474

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

Charge equilibration for MOFs

Started by ignas

Replies: 3
Views: 9,586

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

Establishing water model and simulation pressure setup

Started by Jianbo

Replies: 3
Views: 8,213

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

MOF structure is distroyed at end of simulation+ No saturation point in isotherm

Started by reshmajose

Replies: 3
Views: 9,503

June 04, 2018, 01:39:19 PM
by Pezhman Zarabadi-Poor

Various CutOff's and their default values

Started by neumannrf

Replies: 3
Views: 8,848

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

Error while using "Grid" option

Started by Vardhan

Replies: 3
Views: 8,875

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

pseudo_atom radii

Started by rshukre

Replies: 3
Views: 12,132

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

Error in connectivity

Started by Monica_Gao

Replies: 3
Views: 8,015

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

The flexibility of IRMOF-1

Started by zjuhjx

Replies: 3
Views: 9,859

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

ChargeFromChargeEquilibration

Started by anne

Replies: 4
Views: 10,522

January 28, 2019, 07:57:40 PM
by David Dubbeldam

Change input file when restart

Started by Haolong

Replies: 4
Views: 9,408

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

"FlexibleDefinition" option is mandatory?

Started by Junran Lu

Replies: 4
Views: 11,784

March 22, 2018, 02:47:47 AM
by Junran Lu

ExternalTemperature does not work like ExternalPressure

Started by neumannrf

Replies: 5
Views: 10,474

March 14, 2022, 07:05:28 PM
by David Dubbeldam

1_2_ethanediol TraPPE modell

Started by Christopher

Replies: 6
Views: 12,921

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

Only one Framework atom taken from .cif file

Started by petersbk

Replies: 7
Views: 14,916

April 23, 2019, 02:02:41 PM
by petersbk

Error in connectivity

Started by shabnam naderlou

Replies: 7
Views: 15,255

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

The usage of block_file

Started by Junran Lu

Pages1 2

Replies: 15
Views: 24,270

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