Output files

Abnormal atoms position output when Stiffness is smaller than 1

Started by Haolong

Replies: 1
Views: 10,167

June 08, 2021, 02:08:36 PM
by David Dubbeldam

absoulte and excess adsorption

Started by Junran Lu

Replies: 0
Views: 7,928

May 24, 2024, 04:09:26 AM
by Junran Lu

atom-pairs with no VDW interaction(s)

Started by lifesmiel

Replies: 6
Views: 22,508

April 03, 2018, 06:54:47 PM
by lifesmiel

Calculation of MSD from GCMC adsorption results

Started by thor

Replies: 0
Views: 7,650

August 03, 2024, 05:39:00 AM
by thor

Calculation of self-diffusion coefficients using MD simulations

Started by rain

Replies: 1
Views: 9,852

August 11, 2021, 08:33:11 AM
by David Dubbeldam

different adsorption isotherms compare to literature

Started by Mozhdeh

Replies: 4
Views: 12,576

July 24, 2019, 02:14:18 PM
by David Dubbeldam

ENERGY DRIFT

Started by Daqiang

Replies: 9
Views: 28,687

October 24, 2025, 07:57:24 PM
by cmoralesd

Energy landscape

Started by brjeon

Replies: 1
Views: 9,551

April 18, 2022, 07:56:22 PM
by David Dubbeldam

Enthalpy of adsorption "nan"

Started by zjuhjx

Replies: 3
Views: 14,371

August 31, 2023, 09:34:41 AM
by chenyaxin

Error: malloc(): corrupted top size

Started by omarove

Replies: 2
Views: 10,946

July 27, 2021, 10:39:35 AM
by omarove

Exactly the same output from different simulations

Started by Haolong

Replies: 1
Views: 11,003

September 25, 2020, 12:05:18 PM
by David Dubbeldam

Excess adsorption

Started by Junran Lu

Replies: 5
Views: 16,583

April 24, 2020, 07:34:21 PM
by David Dubbeldam

Histograms produced by raspa

Started by Mozhdeh

Replies: 1
Views: 9,564

August 31, 2019, 07:42:21 PM
by David Dubbeldam

Inconsistency Between Results in Restart and Output Files

Started by Lingxiao Qin

Replies: 0
Views: 11,648

September 08, 2024, 03:17:48 AM
by Lingxiao Qin

interaction energy in output file

Started by had-sham

Replies: 0
Views: 3,229

October 25, 2025, 11:50:36 AM
by had-sham

MSD calculation

Started by Junran Lu

Replies: 5
Views: 17,606

May 29, 2018, 11:06:19 AM
by Junran Lu

Output file in CIF format = MOFs + guests

Started by mikhail

Replies: 1
Views: 9,594

March 06, 2021, 06:27:09 PM
by David Dubbeldam

Question on "Randomlysubstitute"

Started by Junran Lu

Replies: 0
Views: 9,840

April 26, 2018, 08:42:51 AM
by Junran Lu

RDFs output folder in MD simulations

Started by had-sham

Replies: 0
Views: 5,883

October 26, 2025, 03:52:21 PM
by had-sham

Reg H2 adsorption in zeolites

Started by vgd_127

Replies: 2
Views: 10,759

November 13, 2021, 07:50:51 PM
by vgd_127