Input files and parameters

How to define 'radii' in the pseudo_atom.def file

Started by j.pu@hotmail.com

Replies: 2
Views: 7,972

June 12, 2022, 04:04:44 AM
by j.pu@hotmail.com

About modifying the potential energy formula inside the RASPA source code

Started by Cindy

Replies: 1
Views: 6,757

May 27, 2022, 01:47:08 PM
by David Dubbeldam

Some problems on the representation of Feynman Hibbs quartic effective potential

Started by Cindy

Replies: 0
Views: 5,991

April 12, 2022, 03:25:12 AM
by Cindy

HYDRATED_ION_WATER potential

Started by haoyuan

Replies: 1
Views: 6,424

March 14, 2022, 07:09:14 PM
by David Dubbeldam

ExternalTemperature does not work like ExternalPressure

Started by neumannrf

Replies: 5
Views: 10,982

March 14, 2022, 07:05:28 PM
by David Dubbeldam

amorphous polymer can be used as adsorbent

Started by h1h2x3

Replies: 1
Views: 6,363

March 14, 2022, 06:58:12 PM
by David Dubbeldam

Segmentation fault (core dumped )

Started by behra

Replies: 2
Views: 7,929

March 14, 2022, 06:56:34 PM
by David Dubbeldam

How to use Feymann-Hibbs correction to Lennard-Jones?

Started by Cheng

Replies: 0
Views: 5,396

January 20, 2022, 10:35:48 AM
by Cheng

The input file for the system with large numbers of atoms

Started by xiaoboy

Replies: 0
Views: 5,565

December 30, 2021, 10:15:30 AM
by xiaoboy

Using RestartInitial

Started by vgd_127

Replies: 0
Views: 5,486

December 28, 2021, 01:00:06 PM
by vgd_127

Making OPLS benzene molecules

Started by don

Replies: 0
Views: 5,854

December 02, 2021, 05:20:06 PM
by don

Calculation of adsorbed liquid mixture

Started by Fan Honglei

Replies: 2
Views: 7,734

November 08, 2021, 02:38:17 AM
by Fan Honglei

The usage of block_file

Started by Junran Lu

Pages1 2

Replies: 15
Views: 26,101

September 28, 2021, 06:52:03 PM
by rshukre

RandomAlSubstitution_13X

Started by rshukre

Replies: 2
Views: 8,148

September 28, 2021, 06:45:14 PM
by rshukre

FIXED_BOND vs RIGID_BOND

Started by omarove

Replies: 3
Views: 7,352

August 11, 2021, 08:53:44 AM
by David Dubbeldam

Density histograms

Started by Haolong

Replies: 3
Views: 7,716

June 08, 2021, 02:28:59 PM
by David Dubbeldam

Use of dreiding force field

Started by debelan1

Replies: 1
Views: 6,138

June 08, 2021, 02:26:43 PM
by David Dubbeldam

Error - mixed gas adsorption

Started by chenglong

Replies: 1
Views: 6,479

June 08, 2021, 02:11:36 PM
by David Dubbeldam

Flexible and chiral molecules

Started by bz475

Replies: 2
Views: 7,082

January 20, 2021, 05:54:35 PM
by bz475

Zero adsorption when intra vdW and Coulomb are on

Started by ae213

Replies: 3
Views: 8,223

January 13, 2021, 07:03:01 PM
by David Dubbeldam