Input files and parameters

setup for energy-bias GCMC?

Started by paulboone

Replies: 1
Views: 2,919

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

Choosing space group

Started by Eliyhau

Replies: 1
Views: 3,086

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

Question on how to describe ions' chemical potential

Started by Haolong

Replies: 2
Views: 3,359

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

Error while using supercelled structure

Started by jeonghyeon

Replies: 0
Views: 2,728

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

TraPPE-EH force field in molecule definitions

Started by GIV

Replies: 1
Views: 3,396

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

Blocking pockets in MD?

Started by Kajum Safiullin

Replies: 2
Views: 3,462

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

Raspa taking more time

Started by shivanand

Replies: 1
Views: 3,485

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

Average configuration as restart-file

Started by ae213

Replies: 1
Views: 3,038

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

Partial atomic charges in molecule.def file?

Started by small_pawn

Replies: 1
Views: 2,976

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

Computing Pressure exerted by fluid between surfaces

Started by shivanand

Replies: 1
Views: 2,847

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

MSD: increasing the length of the simulation

Started by VaeS

Replies: 1
Views: 3,185

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: 3,398

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

Continuing cycles

Started by nithin1532

Replies: 1
Views: 3,146

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

CIF files help

Started by petersbk

Replies: 3
Views: 6,315

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

steele wall potential for wall-fluid interaction.

Started by nithin1532

Replies: 1
Views: 3,194

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

Understanding the Framework option

Started by shivanand

Replies: 1
Views: 3,526

July 06, 2019, 04:05:43 PM
by David Dubbeldam

Only one Framework atom taken from .cif file

Started by petersbk

Replies: 7
Views: 7,236

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

ChargeFromChargeEquilibration

Started by anne

Replies: 4
Views: 5,762

January 28, 2019, 07:57:40 PM
by David Dubbeldam

Single Point Energy Calculation?

Started by sen

Replies: 1
Views: 3,469

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

Configuration Files

Started by arsgk

Replies: 1
Views: 3,541

November 26, 2018, 06:54:08 PM
by David Dubbeldam