Output files

interaction energy in output file

Started by had-sham

Replies: 0
Views: 30,033

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

Calculation of MSD from GCMC adsorption results

Started by thor

Replies: 0
Views: 32,025

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

absoulte and excess adsorption

Started by Junran Lu

Replies: 0
Views: 32,661

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

RDFs output folder in MD simulations

Started by had-sham

Replies: 0
Views: 34,540

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

Output file in CIF format = MOFs + guests

Started by mikhail

Replies: 1
Views: 34,661

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

Histograms produced by raspa

Started by Mozhdeh

Replies: 1
Views: 34,821

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

Visualization of adsorption

Started by RAHMA

Replies: 1
Views: 34,828

December 09, 2019, 08:54:35 AM
by David Dubbeldam

Question on "Randomlysubstitute"

Started by Junran Lu

Replies: 0
Views: 34,942

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

Calculation of self-diffusion coefficients using MD simulations

Started by rain

Replies: 1
Views: 35,341

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

Energy landscape

Started by brjeon

Replies: 1
Views: 35,527

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

Abnormal atoms position output when Stiffness is smaller than 1

Started by Haolong

Replies: 1
Views: 36,108

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

Shift all potential

Started by Monica_Gao

Replies: 1
Views: 36,518

May 21, 2021, 06:50:13 PM
by David Dubbeldam

Exactly the same output from different simulations

Started by Haolong

Replies: 1
Views: 36,904

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

Inconsistency Between Results in Restart and Output Files

Started by Lingxiao Qin

Replies: 0
Views: 37,702

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

WARNING: ENERGY DRIFT (INTERNAL CONSISTENCY ERROR IN THE CODE)

Started by joannewanghf

Replies: 2
Views: 38,720

January 13, 2021, 06:55:16 PM
by David Dubbeldam

Reg H2 adsorption in zeolites

Started by vgd_127

Replies: 2
Views: 40,185

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

Error: malloc(): corrupted top size

Started by omarove

Replies: 2
Views: 40,307

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

Regarding Non-Basic/Gibbs_CO2 example

Started by don

Replies: 4
Views: 45,018

July 24, 2021, 04:17:23 AM
by Fan Honglei

different adsorption isotherms compare to literature

Started by Mozhdeh

Replies: 4
Views: 45,168

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

Vapor density by NVT-GEMC

Started by Jianbo

Replies: 3
Views: 46,034

September 25, 2020, 12:26:22 PM
by David Dubbeldam