Input files and parameters

Calculation of adsorbed liquid mixture

Started by Fan Honglei

Replies: 2
Views: 2,208

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

Making OPLS benzene molecules

Started by don

Replies: 0
Views: 1,876

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

Using RestartInitial

Started by vgd_127

Replies: 0
Views: 1,719

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

The input file for the system with large numbers of atoms

Started by xiaoboy

Replies: 0
Views: 1,873

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

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

Started by Cheng

Replies: 0
Views: 1,657

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

Segmentation fault (core dumped )

Started by behra

Replies: 2
Views: 2,915

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

amorphous polymer can be used as adsorbent

Started by h1h2x3

Replies: 1
Views: 1,821

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

ExternalTemperature does not work like ExternalPressure

Started by neumannrf

Replies: 5
Views: 3,213

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

HYDRATED_ION_WATER potential

Started by haoyuan

Replies: 1
Views: 1,960

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

Some problems on the representation of Feynman Hibbs quartic effective potential

Started by Cindy

Replies: 0
Views: 1,801

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

UNIT CELL and affect on adsorption output ---- important

Started by Nourissa

Replies: 1
Views: 1,966

April 18, 2022, 07:34:27 PM
by David Dubbeldam

lennard jones parameters

Started by Nourissa

Replies: 1
Views: 2,334

April 18, 2022, 07:39:16 PM
by David Dubbeldam

About modifying the potential energy formula inside the RASPA source code

Started by Cindy

Replies: 1
Views: 2,168

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

two different temperatures

Started by Nourissa

Replies: 2
Views: 2,072

May 27, 2022, 01:51:45 PM
by David Dubbeldam

TIP4P model

Started by Nourissa

Replies: 1
Views: 2,057

May 27, 2022, 01:53:56 PM
by David Dubbeldam

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

Started by j.pu@hotmail.com

Replies: 2
Views: 2,149

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

Different cutoff for vapor and liquid boxes in Gibbs ensemble MC

Started by ssharlin

Replies: 2
Views: 2,177

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

Idealgasrosenbluchweight

Started by peter

Replies: 2
Views: 2,357

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

Problem in adsorption

Started by bluebox3486

Replies: 1
Views: 1,647

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

desorption-example

Started by Nourissa

Replies: 1
Views: 1,598

September 25, 2022, 05:51:53 PM
by David Dubbeldam