Input files and parameters

Zero adsorption when intra vdW and Coulomb are on

Started by ae213

Replies: 3
Views: 46,272

January 13, 2021, 07:03:01 PM
by David Dubbeldam

Average configuration as restart-file

Started by ae213

Replies: 1
Views: 37,112

August 31, 2019, 07:37:30 PM
by David Dubbeldam

Density by NPT MC and MD

Started by ae213

Replies: 1
Views: 43,242

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

Torsional potential with phase angle term

Started by ae213

Replies: 1
Views: 37,115

May 14, 2020, 08:05:08 PM
by David Dubbeldam

chemical potential in input file

Started by ae213

Replies: 2
Views: 46,848

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

Anisotropic volume change in Box definition

Started by Amal k

Replies: 0
Views: 35,832

November 13, 2025, 02:28:00 PM
by Amal k

ChargeFromChargeEquilibration

Started by anne

Replies: 4
Views: 52,117

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

Run RASPA simulation with Rigid MOF structure

Started by AntonioDouglas

Replies: 1
Views: 46,806

September 07, 2024, 08:51:18 AM
by Lingxiao Qin

Configuration Files

Started by arsgk

Replies: 1
Views: 37,366

November 26, 2018, 06:54:08 PM
by David Dubbeldam

Segmentation fault (core dumped )

Started by behra

Replies: 2
Views: 43,583

March 14, 2022, 06:56:34 PM
by David Dubbeldam

Problem in adsorption

Started by bluebox3486

Replies: 1
Views: 40,712

September 25, 2022, 05:42:33 PM
by David Dubbeldam

Bulk Density Validation by MC

Started by Bourne

Replies: 0
Views: 36,358

August 07, 2024, 04:04:41 AM
by Bourne

Flexible and chiral molecules

Started by bz475

Replies: 2
Views: 40,704

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

Larger amount of molecules in MC calculation of benzene on HZSM-5

Started by cbornes

Replies: 1
Views: 42,505

August 20, 2020, 12:21:26 PM
by dubbelda

No VDW interaction

Started by CharleneZ

Replies: 2
Views: 54,068

April 25, 2025, 03:30:36 PM
by justyna

Ethylene with TraPPe UA2 problem

Started by CheMiNuB

Replies: 0
Views: 33,985

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

How to use Feymann-Hibbs correction to Lennard-Jones?

Started by Cheng

Replies: 0
Views: 34,054

January 20, 2022, 10:35:48 AM
by Cheng

Error - mixed gas adsorption

Started by chenglong

Replies: 1
Views: 37,210

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

Miture Grand canonical MC Fugacity

Started by Christopher

Replies: 2
Views: 43,201

December 23, 2020, 07:35:52 PM
by David Dubbeldam

Gibbs Ensemble MC

Started by Christopher

Replies: 2
Views: 40,271

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