Simulation algorithms and theory

GCMD-Example 13: MD MuPT

Started by iwanchemist

Replies: 0
Views: 1,833

May 25, 2024, 08:44:50 AM
by iwanchemist

MSD of MD

Started by behra

Replies: 2
Views: 4,965

June 13, 2023, 01:52:53 PM
by David Dubbeldam

Initialization phase of CFCMC

Started by wei123

Replies: 1
Views: 2,191

June 13, 2023, 01:41:43 PM
by David Dubbeldam

custom nonbonded potentials

Started by ssharlin

Replies: 0
Views: 1,948

March 28, 2023, 10:21:33 PM
by ssharlin

How to do Monte Carlo simulation for a large number of MOFs?

Started by alireza_hadi68

Replies: 2
Views: 2,283

January 15, 2023, 12:03:02 PM
by alireza_hadi68

can I simulate the adsorption isothermal of NaCl solution in MOF

Started by h1h2x3

Replies: 2
Views: 3,659

November 30, 2022, 04:09:19 PM
by lzhzzz

MaxNumberOfCoulombicSites

Started by Mozhdeh

Replies: 4
Views: 5,965

August 16, 2022, 12:31:47 PM
by yimin88

Reduction of calculation effort by usage of block-pockets

Started by SierraEcho

Replies: 4
Views: 3,805

July 08, 2022, 11:18:05 AM
by SierraEcho

Question with RASPA minimization

Started by zhaoli2023

Replies: 0
Views: 2,719

January 06, 2022, 07:23:04 AM
by zhaoli2023

Relationship between external pressure, fugacity and chemical potential

Started by Ambroise

Replies: 0
Views: 2,974

December 05, 2021, 08:21:22 PM
by Ambroise

Acceptance rate of swap (insertion and deletion moves)

Started by rshukre

Replies: 1
Views: 2,910

December 02, 2021, 10:54:24 AM
by David Dubbeldam

MC and adsorption capacity

Started by YadiJiang

Replies: 2
Views: 3,230

October 14, 2021, 09:09:59 AM
by YadiJiang

Ideal Gas Rosenbluth Weight for enantiomers

Started by jimmy

Replies: 1
Views: 3,592

August 11, 2021, 08:47:14 AM
by David Dubbeldam

Can RASPA achieve multi-core computing

Started by dandelion_777

Replies: 2
Views: 3,559

May 24, 2021, 11:31:52 AM
by dandelion_777

Henry coefficient obtained by Widom's insertion

Started by EmmanuelREN

Replies: 1
Views: 3,365

May 21, 2021, 06:57:13 PM
by David Dubbeldam

Order-N Implementation for Computing MSD

Started by raghuram14

Replies: 1
Views: 3,035

May 04, 2021, 07:51:43 PM
by David Dubbeldam

Simulated Annealing

Started by rshukre

Replies: 1
Views: 3,695

January 19, 2021, 07:22:56 PM
by David Dubbeldam

Heat Capacity (MC-NPT)

Started by Pezhman Zarabadi-Poor

Replies: 3
Views: 6,210

September 25, 2020, 12:34:30 PM
by David Dubbeldam

about CFCMC potential

Started by zhaoli2023

Replies: 2
Views: 4,498

February 08, 2020, 08:50:57 AM
by zhaoli2023

Form of OPLS dihedral potential

Started by petersbk

Replies: 0
Views: 4,157

October 17, 2019, 04:52:30 AM
by petersbk