Input files and parameters

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

Started by j.pu@hotmail.com

Replies: 2
Views: 9,025

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

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

Started by Cheng

Replies: 0
Views: 6,401

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

HYDRATED_ION_WATER potential

Started by haoyuan

Replies: 1
Views: 7,261

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

I need help running MC simulation for atmospheric water adsorption

Started by Ismail

Replies: 0
Views: 5,586

March 04, 2025, 03:18:04 PM
by Ismail

Ideal Gas Rosenbluth Weight Greater Than One

Started by ngantzler

Replies: 0
Views: 8,155

May 28, 2024, 08:15:16 PM
by ngantzler

Idealgasrosenbluchweight

Started by peter

Replies: 2
Views: 9,648

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: 8,758

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: 8,635

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

Makegrid

Started by Daqiang

Replies: 1
Views: 9,361

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

Making OPLS benzene molecules

Started by don

Replies: 0
Views: 6,940

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

MC and MD inconsistency

Started by skvara.jiri

Replies: 1
Views: 7,146

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

Minimization

Started by Junran Lu

Replies: 2
Views: 9,985

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

Miture Grand canonical MC Fugacity

Started by Christopher

Replies: 2
Views: 9,181

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: 11,467

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

MoleculeDefinition--critical constants

Started by Junran Lu

Replies: 3
Views: 10,666

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

MSD: increasing the length of the simulation

Started by VaeS

Replies: 1
Views: 6,972

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

No scaling in Intra14VDW/Intra14Columb

Started by Eliza

Replies: 1
Views: 7,253

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

No VDW interaction

Started by CharleneZ

Replies: 2
Views: 15,548

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

Only one Framework atom taken from .cif file

Started by petersbk

Replies: 7
Views: 20,486

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

Partial atomic charges in molecule.def file?

Started by small_pawn

Replies: 1
Views: 7,087

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