Input files and parameters

amorphous polymer can be used as adsorbent

Started by h1h2x3

Replies: 1
Views: 36,842

March 14, 2022, 06:58:12 PM
by David Dubbeldam

RDF for adsorption

Started by mhaeri

Replies: 0
Views: 37,182

July 22, 2023, 06:31:25 PM
by mhaeri

Problem with pressure calculations during adsorption

Started by Temoor

Replies: 0
Views: 37,209

April 19, 2023, 10:11:17 PM
by Temoor

No scaling in Intra14VDW/Intra14Columb

Started by Eliza

Replies: 1
Views: 37,520

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

BarrierCrossing examples?

Started by haoyuan

Replies: 1
Views: 37,521

May 08, 2018, 01:38:05 PM
by David Dubbeldam

Understanding the Framework option

Started by shivanand

Replies: 1
Views: 37,736

July 06, 2019, 04:05:43 PM
by David Dubbeldam

Makegrid

Started by Daqiang

Replies: 1
Views: 38,117

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

SLURM Script help...???

Started by monuplamoodu@yahoo.com

Replies: 1
Views: 38,409

September 11, 2020, 08:43:41 PM
by monuplamoodu@yahoo.com

Gibbs Ensemble MC

Started by Christopher

Replies: 2
Views: 39,271

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

Question on Pseudo_atom.def

Started by Junran Lu

Replies: 1
Views: 39,426

April 25, 2018, 05:59:16 PM
by David Dubbeldam

Flexible and chiral molecules

Started by bz475

Replies: 2
Views: 39,553

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

Problem in adsorption

Started by bluebox3486

Replies: 1
Views: 39,735

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

turning on polarizability

Started by lifesmiel

Replies: 1
Views: 39,813

March 28, 2018, 09:18:16 PM
by David Dubbeldam

Question on how to describe ions' chemical potential

Started by Haolong

Replies: 2
Views: 40,907

February 12, 2020, 05:49:39 AM
by Haolong

Larger computational time with supercell atoms in the CIF file

Started by pbs13

Replies: 2
Views: 41,070

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

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

Started by cbornes

Replies: 1
Views: 41,133

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

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

Started by j.pu@hotmail.com

Replies: 2
Views: 41,381

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

Density by NPT MC and MD

Started by ae213

Replies: 1
Views: 41,896

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

Miture Grand canonical MC Fugacity

Started by Christopher

Replies: 2
Views: 41,991

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

Segmentation fault (core dumped )

Started by behra

Replies: 2
Views: 42,151

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