General

NPT-Flexible framework

Started by isaaraujo

Replies: 2
Views: 7,400

December 01, 2021, 04:29:31 PM
by isaaraujo

Irreproducible Partial Charges uing Qeq method

Started by AHF

Replies: 2
Views: 7,435

June 22, 2021, 06:24:08 PM
by AHF

radial distribution function

Started by kokojiang

Replies: 1
Views: 7,450

June 13, 2023, 01:58:25 PM
by David Dubbeldam

helium void fraction

Started by alireza_hadi68

Replies: 1
Views: 7,635

September 07, 2024, 05:50:58 AM
by Lingxiao Qin

Grid potentials for mobile cations in MC/GCMC simulations

Started by AHF

Replies: 2
Views: 7,640

October 05, 2021, 07:08:43 PM
by AHF

Enthalpy of adsorption

Started by Mohammad Ahmadi

Replies: 1
Views: 7,652

September 30, 2024, 01:07:58 PM
by dubbelda

Using RASPA for Nanocarbons

Started by Maxim N. Popov

Replies: 1
Views: 7,741

July 06, 2019, 04:36:59 PM
by David Dubbeldam

Problem with pressure calculations during adsorption

Started by Temoor

Replies: 2
Views: 7,762

June 13, 2023, 12:47:02 PM
by David Dubbeldam

How to run the Gibbs ensemble MC simulation of 3 boxes

Started by imaeda

Replies: 3
Views: 7,780

November 03, 2021, 08:43:14 AM
by David Dubbeldam

Atomization energies in partition function for charged systems

Started by w_wonder

Replies: 1
Views: 8,092

June 13, 2023, 02:11:06 PM
by David Dubbeldam

How to eliminate the boundary effect in GEMC simulations?

Started by Jianbo

Replies: 3
Views: 8,112

December 23, 2020, 09:20:53 PM
by David Dubbeldam

list of configurational moves in .def file

Started by ae213

Replies: 2
Views: 8,177

June 23, 2022, 06:17:44 PM
by ae213

About Atoms named xx+number in cif File which cannot be read by RASPA.

Started by Yu_Zhuochen

Replies: 1
Views: 8,224

June 13, 2023, 02:02:28 PM
by David Dubbeldam

Inaccurate Adsorption Isotherms obtained for H2 Adsorption on IRMOF-1 at 77K

Started by sridhar

Replies: 1
Views: 8,373

September 30, 2024, 10:58:16 AM
by dubbelda

Re:negative MSD slope

Started by sara abbasi

Replies: 3
Views: 8,597

June 04, 2022, 07:06:06 PM
by David Dubbeldam

net charge warning

Started by Monica_Gao

Replies: 1
Views: 8,649

July 14, 2020, 12:51:32 PM
by dubbelda

Flexible-MOFs forcefield Issue

Started by YangLZ

Replies: 4
Views: 8,926

January 16, 2020, 06:13:10 PM
by David Dubbeldam

GCMC results not exactly matching with literature

Started by Vardhan

Replies: 2
Views: 8,967

December 04, 2018, 11:49:26 AM
by Vardhan

Very beginner question

Started by extremesonic01

Replies: 2
Views: 8,990

June 13, 2023, 12:40:19 PM
by David Dubbeldam

Why the excess adsorption is negative, absolute adsorption is zero when doing MC

Started by YadiJiang

Replies: 2
Views: 9,175

December 09, 2021, 08:06:45 AM
by sara abbasi