Output files

atom-pairs with no VDW interaction(s)

Started by lifesmiel

Replies: 6
Views: 13,305

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

Question on "Randomlysubstitute"

Started by Junran Lu

Replies: 0
Views: 6,072

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

MSD calculation

Started by Junran Lu

Replies: 5
Views: 10,756

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

different adsorption isotherms compare to literature

Started by Mozhdeh

Replies: 4
Views: 7,790

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

Histograms produced by raspa

Started by Mozhdeh

Replies: 1
Views: 6,372

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

Visualization of adsorption

Started by RAHMA

Replies: 1
Views: 6,523

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

Excess adsorption

Started by Junran Lu

Replies: 5
Views: 9,311

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

Exactly the same output from different simulations

Started by Haolong

Replies: 1
Views: 6,038

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

Vapor density by NVT-GEMC

Started by Jianbo

Replies: 3
Views: 6,997

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: 6,736

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

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

Started by joannewanghf

Replies: 2
Views: 6,215

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

Output file in CIF format = MOFs + guests

Started by mikhail

Replies: 1
Views: 5,307

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

Shift all potential

Started by Monica_Gao

Replies: 1
Views: 5,562

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: 5,398

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

Regarding Non-Basic/Gibbs_CO2 example

Started by don

Replies: 4
Views: 6,348

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

Error: malloc(): corrupted top size

Started by omarove

Replies: 2
Views: 6,480

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

Calculation of self-diffusion coefficients using MD simulations

Started by rain

Replies: 1
Views: 5,367

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

Reg H2 adsorption in zeolites

Started by vgd_127

Replies: 2
Views: 5,683

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

Energy landscape

Started by brjeon

Replies: 1
Views: 5,101

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

output - molcules/unit cell - IMPORTANT

Started by Nourissa

Replies: 1
Views: 5,633

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