Output files

RDFs output folder in MD simulations

Started by had-sham

Replies: 0
Views: 299

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

interaction energy in output file

Started by had-sham

Replies: 0
Views: 307

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

ENERGY DRIFT

Started by Daqiang

Replies: 9
Views: 21,720

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

Inconsistency Between Results in Restart and Output Files

Started by Lingxiao Qin

Replies: 0
Views: 8,626

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

Calculation of MSD from GCMC adsorption results

Started by thor

Replies: 0
Views: 5,680

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

absoulte and excess adsorption

Started by Junran Lu

Replies: 0
Views: 5,812

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

heat of adsorption method in GCMC

Started by Nourissa

Replies: 1
Views: 7,583

December 23, 2023, 04:34:20 AM
by dddD

Enthalpy of adsorption "nan"

Started by zjuhjx

Replies: 3
Views: 11,880

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

output - molcules/unit cell - IMPORTANT

Started by Nourissa

Replies: 1
Views: 8,266

May 27, 2022, 01:55:58 PM
by David Dubbeldam

Energy landscape

Started by brjeon

Replies: 1
Views: 7,519

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

Reg H2 adsorption in zeolites

Started by vgd_127

Replies: 2
Views: 8,518

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

Calculation of self-diffusion coefficients using MD simulations

Started by rain

Replies: 1
Views: 7,747

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

Error: malloc(): corrupted top size

Started by omarove

Replies: 2
Views: 8,985

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

Regarding Non-Basic/Gibbs_CO2 example

Started by don

Replies: 4
Views: 9,832

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

Abnormal atoms position output when Stiffness is smaller than 1

Started by Haolong

Replies: 1
Views: 7,955

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

Shift all potential

Started by Monica_Gao

Replies: 1
Views: 8,137

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

Output file in CIF format = MOFs + guests

Started by mikhail

Replies: 1
Views: 7,506

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

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

Started by joannewanghf

Replies: 2
Views: 8,747

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

The absorption of ions stuck at a certain number

Started by Haolong

Replies: 3
Views: 10,506

October 23, 2020, 03:28:43 PM
by Haolong

Vapor density by NVT-GEMC

Started by Jianbo

Replies: 3
Views: 10,577

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