Output files

atom-pairs with no VDW interaction(s)

Started by lifesmiel

Replies: 6
Views: 46,370

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

Question on "Randomlysubstitute"

Started by Junran Lu

Replies: 0
Views: 27,769

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

MSD calculation

Started by Junran Lu

Replies: 5
Views: 40,961

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

different adsorption isotherms compare to literature

Started by Mozhdeh

Replies: 4
Views: 33,694

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

Histograms produced by raspa

Started by Mozhdeh

Replies: 1
Views: 27,369

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

Visualization of adsorption

Started by RAHMA

Replies: 1
Views: 27,159

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

Excess adsorption

Started by Junran Lu

Replies: 5
Views: 39,313

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

Exactly the same output from different simulations

Started by Haolong

Replies: 1
Views: 29,393

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

Vapor density by NVT-GEMC

Started by Jianbo

Replies: 3
Views: 34,434

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

The absorption of ions stuck at a certain number

Started by Haolong

Replies: 3
Views: 34,095

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

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

Started by joannewanghf

Replies: 2
Views: 28,638

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

Output file in CIF format = MOFs + guests

Started by mikhail

Replies: 1
Views: 25,493

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

Shift all potential

Started by Monica_Gao

Replies: 1
Views: 27,145

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

Abnormal atoms position output when Stiffness is smaller than 1

Started by Haolong

Replies: 1
Views: 26,932

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

Regarding Non-Basic/Gibbs_CO2 example

Started by don

Replies: 4
Views: 31,543

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

Error: malloc(): corrupted top size

Started by omarove

Replies: 2
Views: 28,564

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

Calculation of self-diffusion coefficients using MD simulations

Started by rain

Replies: 1
Views: 25,993

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

Reg H2 adsorption in zeolites

Started by vgd_127

Replies: 2
Views: 28,556

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

Energy landscape

Started by brjeon

Replies: 1
Views: 26,714

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

Enthalpy of adsorption "nan"

Started by zjuhjx

Replies: 3
Views: 33,995

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