Input files and parameters

Defining new molecules for RASPA MC Calculation

Started by manuelbenavent

Replies: 2
Views: 5,667

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

MoleculeDefinition--critical constants

Started by Junran Lu

Replies: 3
Views: 5,692

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

Question on Pseudo_atom.def

Started by Junran Lu

Replies: 1
Views: 5,718

April 25, 2018, 05:59:16 PM
by David Dubbeldam

chemical potential in input file

Started by ae213

Replies: 2
Views: 5,735

October 01, 2018, 08:06:52 PM
by ae213

Error while using "Grid" option

Started by Vardhan

Replies: 3
Views: 5,877

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

Charge equilibration for MOFs

Started by ignas

Replies: 3
Views: 5,967

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

ExternalTemperature does not work like ExternalPressure

Started by neumannrf

Replies: 5
Views: 5,979

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

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

Started by reshmajose

Replies: 3
Views: 6,115

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

The flexibility of IRMOF-1

Started by zjuhjx

Replies: 3
Views: 6,205

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

pseudo_atom radii

Started by rshukre

Replies: 3
Views: 6,641

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

ChargeFromChargeEquilibration

Started by anne

Replies: 4
Views: 6,926

January 28, 2019, 07:57:40 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

"FlexibleDefinition" option is mandatory?

Started by Junran Lu

Replies: 4
Views: 7,386

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

CIF files help

Started by petersbk

Replies: 3
Views: 7,846

July 06, 2019, 04:24:19 PM
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

Error in connectivity

Started by shabnam naderlou

Replies: 7
Views: 10,133

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

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