Input files and parameters

Idealgasrosenbluchweight

Started by peter

Replies: 2
Views: 2,426

July 16, 2022, 01:00:43 PM
by peter

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

Started by cbornes

Replies: 1
Views: 2,619

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

Larger computational time with supercell atoms in the CIF file

Started by pbs13

Replies: 2
Views: 2,346

January 13, 2021, 06:58:09 PM
by David Dubbeldam

lennard jones parameters

Started by Nourissa

Replies: 1
Views: 2,408

April 18, 2022, 07:39:16 PM
by David Dubbeldam

Makegrid

Started by Daqiang

Replies: 1
Views: 3,758

April 25, 2018, 06:00:05 PM
by David Dubbeldam

Making OPLS benzene molecules

Started by don

Replies: 0
Views: 1,910

December 02, 2021, 05:20:06 PM
by don

MC and MD inconsistency

Started by skvara.jiri

Replies: 1
Views: 2,373

May 14, 2020, 08:07:21 PM
by David Dubbeldam

Minimization

Started by Junran Lu

Replies: 2
Views: 3,701

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

Miture Grand canonical MC Fugacity

Started by Christopher

Replies: 2
Views: 2,395

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

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

Started by reshmajose

Replies: 3
Views: 4,081

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

mol file

Started by Nourissa

Replies: 1
Views: 1,597

November 22, 2022, 10:12:01 AM
by David Dubbeldam

MoleculeDefinition--critical constants

Started by Junran Lu

Replies: 3
Views: 3,757

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

MSD: increasing the length of the simulation

Started by VaeS

Replies: 1
Views: 2,723

July 06, 2019, 04:32:55 PM
by David Dubbeldam

No scaling in Intra14VDW/Intra14Columb

Started by Eliza

Replies: 1
Views: 2,240

July 05, 2020, 03:04:24 PM
by Christopher

No VDW interaction

Started by CharleneZ

Replies: 0
Views: 1,159

August 29, 2023, 09:53:57 PM
by CharleneZ

Only one Framework atom taken from .cif file

Started by petersbk

Replies: 7
Views: 5,963

April 23, 2019, 02:02:41 PM
by petersbk

Partial atomic charges in molecule.def file?

Started by small_pawn

Replies: 1
Views: 2,495

August 31, 2019, 07:34:51 PM
by David Dubbeldam

PartionFunction in Reactive Ensemble

Started by Junran Lu

Replies: 2
Views: 3,180

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

Problem in adsorption

Started by bluebox3486

Replies: 1
Views: 1,712

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

Problem including anisotropic factors for isopropanol AUA4 forcefield

Started by pbs13

Replies: 1
Views: 2,585

July 14, 2020, 12:53:03 PM
by dubbelda