Input files and parameters

David come here! Questions about FEYNMAN HIBBS LENNARD JONES calculation

Started by Einstein

Replies: 1
Views: 4,616

July 06, 2019, 04:31:16 PM
by David Dubbeldam

Defining new molecules for RASPA MC Calculation

Started by manuelbenavent

Replies: 2
Views: 5,667

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

Density by NPT MC and MD

Started by ae213

Replies: 1
Views: 4,606

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

Density histograms

Started by Haolong

Replies: 3
Views: 4,642

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

desorption-error

Started by Nourissa

Replies: 1
Views: 4,086

September 25, 2022, 05:55:10 PM
by David Dubbeldam

desorption-example

Started by Nourissa

Replies: 1
Views: 4,233

September 25, 2022, 05:51:53 PM
by David Dubbeldam

Different cutoff for vapor and liquid boxes in Gibbs ensemble MC

Started by ssharlin

Replies: 2
Views: 4,921

June 30, 2022, 10:36:15 PM
by ssharlin

Error - mixed gas adsorption

Started by chenglong

Replies: 1
Views: 4,149

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

Error in connectivity

Started by shabnam naderlou

Replies: 7
Views: 10,133

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

Error in connectivity

Started by Monica_Gao

Replies: 3
Views: 4,553

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

Error while using "Grid" option

Started by Vardhan

Replies: 3
Views: 5,877

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

Error while using supercelled structure

Started by jeonghyeon

Replies: 0
Views: 3,786

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

Establishing water model and simulation pressure setup

Started by Jianbo

Replies: 3
Views: 5,223

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

Ethylene with TraPPe UA2 problem

Started by CheMiNuB

Replies: 0
Views: 134

March 08, 2025, 10:38:21 PM
by CheMiNuB

ExternalTemperature does not work like ExternalPressure

Started by neumannrf

Replies: 5
Views: 5,979

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

FIXED_BOND vs RIGID_BOND

Started by omarove

Replies: 3
Views: 4,155

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

Flexible and chiral molecules

Started by bz475

Replies: 2
Views: 4,313

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

Generating framework.def and labeling cif by atom type

Started by shu815

Replies: 1
Views: 3,992

June 13, 2023, 12:41:55 PM
by David Dubbeldam

Gibbs Ensemble MC

Started by Christopher

Replies: 2
Views: 4,297

May 06, 2020, 09:48:07 PM
by Christopher

Help with Simulating Henry's Coefficient of Methane and CO₂ in Water Using RASPA

Started by jemilu

Replies: 0
Views: 1,377

November 27, 2024, 10:02:20 AM
by jemilu