Input files and parameters

pseudo_atom radii

Started by rshukre

Replies: 3
Views: 63,047

June 13, 2023, 02:09:19 PM
by David Dubbeldam

Generating framework.def and labeling cif by atom type

Started by shu815

Replies: 1
Views: 43,067

June 13, 2023, 12:41:55 PM
by David Dubbeldam

Problem with pressure calculations during adsorption

Started by Temoor

Replies: 0
Views: 37,926

April 19, 2023, 10:11:17 PM
by Temoor

Problem in adsorption

Started by bluebox3486

Replies: 1
Views: 40,622

September 25, 2022, 05:42:33 PM
by David Dubbeldam

Idealgasrosenbluchweight

Started by peter

Replies: 2
Views: 43,942

July 16, 2022, 01:00:43 PM
by peter

Different cutoff for vapor and liquid boxes in Gibbs ensemble MC

Started by ssharlin

Replies: 2
Views: 45,395

June 30, 2022, 10:36:15 PM
by ssharlin

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

Started by j.pu@hotmail.com

Replies: 2
Views: 42,359

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: 37,522

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: 34,749

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

HYDRATED_ION_WATER potential

Started by haoyuan

Replies: 1
Views: 37,761

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

ExternalTemperature does not work like ExternalPressure

Started by neumannrf

Replies: 5
Views: 61,552

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

amorphous polymer can be used as adsorbent

Started by h1h2x3

Replies: 1
Views: 37,744

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

Segmentation fault (core dumped )

Started by behra

Replies: 2
Views: 43,470

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: 33,975

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: 34,237

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

Using RestartInitial

Started by vgd_127

Replies: 0
Views: 35,126

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

Making OPLS benzene molecules

Started by don

Replies: 0
Views: 35,739

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

Calculation of adsorbed liquid mixture

Started by Fan Honglei

Replies: 2
Views: 45,087

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

The usage of block_file

Started by Junran Lu

Pages1 2

Replies: 15
Views: 119,259

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

RandomAlSubstitution_13X

Started by rshukre

Replies: 2
Views: 45,985

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