Input files and parameters

Defining new molecules for RASPA MC Calculation

Started by manuelbenavent

Replies: 2
Views: 9,540

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

Larger computational time with supercell atoms in the CIF file

Started by pbs13

Replies: 2
Views: 7,578

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

Miture Grand canonical MC Fugacity

Started by Christopher

Replies: 2
Views: 7,780

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

chemical potential in input file

Started by ae213

Replies: 2
Views: 9,388

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

Gibbs Ensemble MC

Started by Christopher

Replies: 2
Views: 7,153

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

Question on how to describe ions' chemical potential

Started by Haolong

Replies: 2
Views: 7,437

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

Blocking pockets in MD?

Started by Kajum Safiullin

Replies: 2
Views: 7,825

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

Minimization

Started by Junran Lu

Replies: 2
Views: 8,778

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

Flexible and chiral molecules

Started by bz475

Replies: 2
Views: 7,099

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

PartionFunction in Reactive Ensemble

Started by Junran Lu

Replies: 2
Views: 8,077

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

ReturnPseudoAtomNumber Error

Started by jelco

Replies: 3
Views: 9,382

November 28, 2020, 08:21:11 PM
by David Dubbeldam

Charge equilibration for MOFs

Started by ignas

Replies: 3
Views: 9,977

October 24, 2020, 08:59:20 PM
by behra

FIXED_BOND vs RIGID_BOND

Started by omarove

Replies: 3
Views: 7,368

August 11, 2021, 08:53:44 AM
by David Dubbeldam

The flexibility of IRMOF-1

Started by zjuhjx

Replies: 3
Views: 10,246

May 14, 2018, 08:18:21 AM
by zjuhjx

Establishing water model and simulation pressure setup

Started by Jianbo

Replies: 3
Views: 8,525

July 14, 2020, 12:55:30 PM
by dubbelda

Error while using "Grid" option

Started by Vardhan

Replies: 3
Views: 9,116

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

Zero adsorption when intra vdW and Coulomb are on

Started by ae213

Replies: 3
Views: 8,250

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

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

Started by reshmajose

Replies: 3
Views: 9,908

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

Error in connectivity

Started by Monica_Gao

Replies: 3
Views: 8,354

December 27, 2020, 08:46:41 AM
by Monica_Gao

pseudo_atom radii

Started by rshukre

Replies: 3
Views: 13,024

June 13, 2023, 02:09:19 PM
by David Dubbeldam