Input files and parameters

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

Started by mhaeri

Replies: 0
Views: 1,922

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

Crash restart

Started by mhaeri

Replies: 0
Views: 1,697

September 16, 2023, 03:50:30 AM
by mhaeri

RDF for adsorption

Started by mhaeri

Replies: 0
Views: 1,148

July 22, 2023, 06:31:25 PM
by mhaeri

Defining new molecules for RASPA MC Calculation

Started by manuelbenavent

Replies: 2
Views: 3,290

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

turning on polarizability

Started by lifesmiel

Replies: 1
Views: 3,444

March 28, 2018, 09:18:16 PM
by David Dubbeldam

Blocking pockets in MD?

Started by Kajum Safiullin

Replies: 2
Views: 2,776

October 17, 2019, 11:38:26 AM
by Kajum Safiullin

Question on Pseudo_atom.def

Started by Junran Lu

Replies: 1
Views: 3,913

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

"FlexibleDefinition" option is mandatory?

Started by Junran Lu

Replies: 4
Views: 4,947

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

MoleculeDefinition--critical constants

Started by Junran Lu

Replies: 3
Views: 3,695

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

PartionFunction in Reactive Ensemble

Started by Junran Lu

Replies: 2
Views: 3,129

November 13, 2018, 03:59:12 AM
by Junran Lu

The usage of block_file

Started by Junran Lu

Pages1 2

Replies: 15
Views: 8,501

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

Minimization

Started by Junran Lu

Replies: 2
Views: 3,652

April 10, 2018, 04:35:53 AM
by Junran Lu

Establishing water model and simulation pressure setup

Started by Jianbo

Replies: 3
Views: 3,212

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

Error while using supercelled structure

Started by jeonghyeon

Replies: 0
Views: 2,238

December 25, 2019, 09:34:18 AM
by jeonghyeon

ReturnPseudoAtomNumber Error

Started by jelco

Replies: 3
Views: 3,503

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

How to define 'radii' in the pseudo_atom.def file

Started by j.pu@hotmail.com

Replies: 2
Views: 2,158

June 12, 2022, 04:04:44 AM
by j.pu@hotmail.com

Charge equilibration for MOFs

Started by ignas

Replies: 3
Views: 3,684

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

HYDRATED_ION_WATER potential

Started by haoyuan

Replies: 1
Views: 1,968

March 14, 2022, 07:09:14 PM
by David Dubbeldam

BarrierCrossing examples?

Started by haoyuan

Replies: 1
Views: 3,354

May 08, 2018, 01:38:05 PM
by David Dubbeldam

Question on how to describe ions' chemical potential

Started by Haolong

Replies: 2
Views: 2,727

February 12, 2020, 05:49:39 AM
by Haolong