Input files and parameters

1_2_ethanediol TraPPE modell

Started by Christopher

Replies: 6
Views: 17,344

November 04, 2020, 11:02:53 AM
by Christopher

About modifying the potential energy formula inside the RASPA source code

Started by Cindy

Replies: 1
Views: 8,024

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: 7,367

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

Makegrid

Started by Daqiang

Replies: 1
Views: 9,852

April 25, 2018, 06:00:05 PM
by David Dubbeldam

Use of dreiding force field

Started by debelan1

Replies: 1
Views: 7,504

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

Making OPLS benzene molecules

Started by don

Replies: 0
Views: 7,439

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

David come here! Questions about FEYNMAN HIBBS LENNARD JONES calculation

Started by Einstein

Replies: 1
Views: 7,611

July 06, 2019, 04:31:16 PM
by David Dubbeldam

Choosing space group

Started by Eliyhau

Replies: 1
Views: 7,607

April 09, 2020, 09:42:02 AM
by David Dubbeldam

No scaling in Intra14VDW/Intra14Columb

Started by Eliza

Replies: 1
Views: 7,652

July 05, 2020, 03:04:24 PM
by Christopher

Calculation of adsorbed liquid mixture

Started by Fan Honglei

Replies: 2
Views: 10,071

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

TraPPE-EH force field in molecule definitions

Started by GIV

Replies: 1
Views: 7,952

December 05, 2019, 04:28:53 PM
by David Dubbeldam

amorphous polymer can be used as adsorbent

Started by h1h2x3

Replies: 1
Views: 7,782

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

Question on how to describe ions' chemical potential

Started by Haolong

Replies: 2
Views: 8,805

February 12, 2020, 05:49:39 AM
by Haolong

Change input file when restart

Started by Haolong

Replies: 4
Views: 11,999

January 10, 2021, 03:34:49 PM
by mhaeri

Density histograms

Started by Haolong

Replies: 3
Views: 9,223

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

HYDRATED_ION_WATER potential

Started by haoyuan

Replies: 1
Views: 7,639

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

BarrierCrossing examples?

Started by haoyuan

Replies: 1
Views: 9,446

May 08, 2018, 01:38:05 PM
by David Dubbeldam

Gibbs Ensemble Monte Carlo (GEMC) Input file to simulate adsorption in MOFs

Started by hooman

Replies: 0
Views: 6,184

April 11, 2025, 06:17:51 PM
by hooman

CB/CFC Monte Carlo Input File

Started by hooman

Replies: 0
Views: 6,799

April 11, 2025, 06:47:04 PM
by hooman

Charge equilibration for MOFs

Started by ignas

Replies: 3
Views: 11,934

October 24, 2020, 08:59:20 PM
by behra