Input files and parameters

Gibbs Ensemble MC

Started by Christopher

Replies: 2
Views: 4,468

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

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

Started by j.pu@hotmail.com

Replies: 2
Views: 4,900

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

Larger computational time with supercell atoms in the CIF file

Started by pbs13

Replies: 2
Views: 4,344

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

Different cutoff for vapor and liquid boxes in Gibbs ensemble MC

Started by ssharlin

Replies: 2
Views: 5,103

June 30, 2022, 10:36:15 PM
by ssharlin

Miture Grand canonical MC Fugacity

Started by Christopher

Replies: 2
Views: 4,321

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

Idealgasrosenbluchweight

Started by peter

Replies: 2
Views: 5,088

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

Calculation of adsorbed liquid mixture

Started by Fan Honglei

Replies: 2
Views: 4,373

November 08, 2021, 02:38:17 AM
by Fan Honglei

Minimization

Started by Junran Lu

Replies: 2
Views: 5,706

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

Segmentation fault (core dumped )

Started by behra

Replies: 2
Views: 4,992

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

chemical potential in input file

Started by ae213

Replies: 2
Views: 5,908

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

Flexible and chiral molecules

Started by bz475

Replies: 2
Views: 4,507

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

Question on how to describe ions' chemical potential

Started by Haolong

Replies: 2
Views: 4,668

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

PartionFunction in Reactive Ensemble

Started by Junran Lu

Replies: 2
Views: 5,120

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

two different temperatures

Started by Nourissa

Replies: 2
Views: 4,575

May 27, 2022, 01:51:45 PM
by David Dubbeldam

Defining new molecules for RASPA MC Calculation

Started by manuelbenavent

Replies: 2
Views: 5,911

July 14, 2020, 10:47:07 PM
by manuelbenavent

Blocking pockets in MD?

Started by Kajum Safiullin

Replies: 2
Views: 4,918

October 17, 2019, 11:38:26 AM
by Kajum Safiullin

RandomAlSubstitution_13X

Started by rshukre

Replies: 2
Views: 4,398

September 28, 2021, 06:45:14 PM
by rshukre

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

Started by reshmajose

Replies: 3
Views: 6,295

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

Error while using "Grid" option

Started by Vardhan

Replies: 3
Views: 6,058

November 12, 2018, 11:42:57 AM
by David Dubbeldam

MoleculeDefinition--critical constants

Started by Junran Lu

Replies: 3
Views: 5,860

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