Input files and parameters

Establishing water model and simulation pressure setup

Started by Jianbo

Replies: 3
Views: 6,132

July 14, 2020, 12:55:30 PM
by dubbelda

Problem including anisotropic factors for isopropanol AUA4 forcefield

Started by pbs13

Replies: 1
Views: 5,087

July 14, 2020, 12:53:03 PM
by dubbelda

No scaling in Intra14VDW/Intra14Columb

Started by Eliza

Replies: 1
Views: 4,647

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

MC and MD inconsistency

Started by skvara.jiri

Replies: 1
Views: 4,766

May 14, 2020, 08:07:21 PM
by David Dubbeldam

Torsional potential with phase angle term

Started by ae213

Replies: 1
Views: 4,795

May 14, 2020, 08:05:08 PM
by David Dubbeldam

Gibbs Ensemble MC

Started by Christopher

Replies: 2
Views: 5,138

May 06, 2020, 09:48:07 PM
by Christopher

setup for energy-bias GCMC?

Started by paulboone

Replies: 1
Views: 4,823

April 24, 2020, 07:41:49 PM
by David Dubbeldam

Choosing space group

Started by Eliyhau

Replies: 1
Views: 5,109

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

Question on how to describe ions' chemical potential

Started by Haolong

Replies: 2
Views: 5,372

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

Error while using supercelled structure

Started by jeonghyeon

Replies: 0
Views: 4,571

December 25, 2019, 09:34:18 AM
by jeonghyeon

TraPPE-EH force field in molecule definitions

Started by GIV

Replies: 1
Views: 5,425

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

Blocking pockets in MD?

Started by Kajum Safiullin

Replies: 2
Views: 5,628

October 17, 2019, 11:38:26 AM
by Kajum Safiullin

Raspa taking more time

Started by shivanand

Replies: 1
Views: 5,510

September 12, 2019, 08:15:15 PM
by David Dubbeldam

Average configuration as restart-file

Started by ae213

Replies: 1
Views: 5,042

August 31, 2019, 07:37:30 PM
by David Dubbeldam

Partial atomic charges in molecule.def file?

Started by small_pawn

Replies: 1
Views: 4,959

August 31, 2019, 07:34:51 PM
by David Dubbeldam

Computing Pressure exerted by fluid between surfaces

Started by shivanand

Replies: 1
Views: 4,877

August 31, 2019, 07:32:41 PM
by David Dubbeldam

MSD: increasing the length of the simulation

Started by VaeS

Replies: 1
Views: 5,211

July 06, 2019, 04:32:55 PM
by David Dubbeldam

David come here! Questions about FEYNMAN HIBBS LENNARD JONES calculation

Started by Einstein

Replies: 1
Views: 5,431

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

Continuing cycles

Started by nithin1532

Replies: 1
Views: 5,168

July 06, 2019, 04:26:03 PM
by David Dubbeldam

CIF files help

Started by petersbk

Replies: 3
Views: 9,213

July 06, 2019, 04:24:19 PM
by David Dubbeldam