Input files and parameters

SLURM Script help...???

Started by monuplamoodu@yahoo.com

Replies: 1
Views: 15,041

September 11, 2020, 08:43:41 PM
by monuplamoodu@yahoo.com

ExternalTemperature does not work like ExternalPressure

Started by neumannrf

Replies: 5
Views: 23,430

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

Various CutOff's and their default values

Started by neumannrf

Replies: 3
Views: 21,472

November 04, 2020, 09:53:18 AM
by Christopher

Ideal Gas Rosenbluth Weight Greater Than One

Started by ngantzler

Replies: 0
Views: 16,550

May 28, 2024, 08:15:16 PM
by ngantzler

Continuing cycles

Started by nithin1532

Replies: 1
Views: 14,494

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

steele wall potential for wall-fluid interaction.

Started by nithin1532

Replies: 1
Views: 15,605

July 06, 2019, 04:09:22 PM
by David Dubbeldam

FIXED_BOND vs RIGID_BOND

Started by omarove

Replies: 3
Views: 16,504

August 11, 2021, 08:53:44 AM
by David Dubbeldam

setup for energy-bias GCMC?

Started by paulboone

Replies: 1
Views: 13,178

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

Larger computational time with supercell atoms in the CIF file

Started by pbs13

Replies: 2
Views: 16,863

January 13, 2021, 06:58:09 PM
by David Dubbeldam

Problem including anisotropic factors for isopropanol AUA4 forcefield

Started by pbs13

Replies: 1
Views: 14,393

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

Idealgasrosenbluchweight

Started by peter

Replies: 2
Views: 18,771

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

CIF files help

Started by petersbk

Replies: 3
Views: 23,961

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

Only one Framework atom taken from .cif file

Started by petersbk

Replies: 7
Views: 37,834

April 23, 2019, 02:02:41 PM
by petersbk

MOF structure is distroyed at end of simulation+ No saturation point in isotherm

Started by reshmajose

Replies: 3
Views: 21,655

June 04, 2018, 01:39:19 PM
by Pezhman Zarabadi-Poor

pseudo_atom radii

Started by rshukre

Replies: 3
Views: 30,200

June 13, 2023, 02:09:19 PM
by David Dubbeldam

RandomAlSubstitution_13X

Started by rshukre

Replies: 2
Views: 20,461

September 28, 2021, 06:45:14 PM
by rshukre

Single Point Energy Calculation?

Started by sen

Replies: 1
Views: 14,709

January 17, 2019, 04:58:36 PM
by David Dubbeldam

Error in connectivity

Started by shabnam naderlou

Replies: 7
Views: 30,694

September 29, 2018, 06:50:46 AM
by David Dubbeldam

Raspa taking more time

Started by shivanand

Replies: 1
Views: 14,474

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

Computing Pressure exerted by fluid between surfaces

Started by shivanand

Replies: 1
Views: 13,917

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