Input files and parameters

The flexibility of IRMOF-1

Started by zjuhjx

Replies: 3
Views: 6,204

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

Various CutOff's and their default values

Started by neumannrf

Replies: 3
Views: 4,795

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

ReturnPseudoAtomNumber Error

Started by jelco

Replies: 3
Views: 5,581

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

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

Started by reshmajose

Replies: 3
Views: 6,114

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

Charge equilibration for MOFs

Started by ignas

Replies: 3
Views: 5,967

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

Establishing water model and simulation pressure setup

Started by Jianbo

Replies: 3
Views: 5,223

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

Error while using "Grid" option

Started by Vardhan

Replies: 3
Views: 5,877

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

MoleculeDefinition--critical constants

Started by Junran Lu

Replies: 3
Views: 5,692

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

CIF files help

Started by petersbk

Replies: 3
Views: 7,846

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

ChargeFromChargeEquilibration

Started by anne

Replies: 4
Views: 6,926

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

"FlexibleDefinition" option is mandatory?

Started by Junran Lu

Replies: 4
Views: 7,386

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

Change input file when restart

Started by Haolong

Replies: 4
Views: 5,561

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

ExternalTemperature does not work like ExternalPressure

Started by neumannrf

Replies: 5
Views: 5,978

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

1_2_ethanediol TraPPE modell

Started by Christopher

Replies: 6
Views: 7,006

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

Error in connectivity

Started by shabnam naderlou

Replies: 7
Views: 10,133

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

Only one Framework atom taken from .cif file

Started by petersbk

Replies: 7
Views: 9,020

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

The usage of block_file

Started by Junran Lu

Pages1 2

Replies: 15
Views: 13,288

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