General

Irreproducible Partial Charges uing Qeq method

Started by AHF

Replies: 2
Views: 4,505

June 22, 2021, 06:24:08 PM
by AHF

Issue with ExtraFrameworkMolecule

Started by Kajum Safiullin

Replies: 2
Views: 4,208

December 25, 2020, 11:41:41 AM
by Kajum Safiullin

Issue with the forcefield

Started by sridhar

Replies: 3
Views: 7,984

September 21, 2018, 05:44:04 PM
by David Dubbeldam

list of configurational moves in .def file

Started by ae213

Replies: 2
Views: 4,667

June 23, 2022, 06:17:44 PM
by ae213

Macromolecules

Started by mms

Replies: 1
Views: 1,158

January 29, 2025, 07:21:21 PM
by David Dubbeldam

Mg and K cations .def file

Started by ergrhn

Replies: 1
Views: 4,323

May 26, 2020, 05:57:06 PM
by David Dubbeldam

Mismatch between experimental and modelled data - forcefields?

Started by Xaiver

Replies: 0
Views: 2,929

April 04, 2023, 03:12:19 AM
by Xaiver

MM3

Started by Sara

Replies: 1
Views: 2,289

September 30, 2024, 10:49:15 AM
by dubbelda

Monte carlo on biomolecules

Started by mms

Replies: 1
Views: 1,206

January 29, 2025, 07:23:07 PM
by David Dubbeldam

net charge warning

Started by Monica_Gao

Replies: 1
Views: 5,502

July 14, 2020, 12:51:32 PM
by dubbelda

No general mixing rule but I set is L-B

Started by Jacker

Replies: 1
Views: 570

February 26, 2025, 03:47:11 PM
by David Dubbeldam

NPT Simulations

Started by isaaraujo

Replies: 1
Views: 4,053

December 02, 2021, 10:48:39 AM
by David Dubbeldam

NPT-Flexible framework

Started by isaaraujo

Replies: 2
Views: 4,189

December 01, 2021, 04:29:31 PM
by isaaraujo

Number of molecules in GEMC box

Started by pakamore

Replies: 5
Views: 5,708

November 03, 2021, 08:47:05 AM
by David Dubbeldam

Parallel computing with RASPA

Started by kaoutarUM6P

Replies: 1
Views: 1,969

January 29, 2025, 07:25:12 PM
by David Dubbeldam

Parallelization of RASPA simulations with Golem

Started by nowakoww

Replies: 1
Views: 8,497

January 25, 2019, 03:59:37 PM
by nowakoww

parameter input

Started by sfritzsche

Replies: 1
Views: 4,010

June 08, 2021, 02:36:34 PM
by David Dubbeldam

Phase state in MC simulation of grand canonical ensemble

Started by alexam

Replies: 1
Views: 4,007

September 25, 2022, 05:58:14 PM
by David Dubbeldam

Problem with pressure calculations during adsorption

Started by Temoor

Replies: 2
Views: 4,339

June 13, 2023, 12:47:02 PM
by David Dubbeldam

Problems installing on Ubuntu

Started by heitorabreu

Replies: 3
Views: 4,631

July 13, 2021, 03:56:57 AM
by etbandung