queries regarding generating replicates
34 views
Skip to first unread message
Desmon Academic
Sep 19, 2024, 2:33:05 AM9/19/24
to desmond-md-users
Hello my fellow Scientists,
One of our member has asked the following query:
I have some queries regarding generating replicates for a given simulation.
You’re probably asking how to run multiple replicas of the same complex in Desmond. This process is quite straightforward. All you need to do is set up your calculation multiple times, each with a different seed number. You can change the seed number in the advanced options panel. If you'd like to randomize velocities, that can also be done from the same advanced options section within the molecular dynamics simulation panel in Desmond.
If you prefer to do this from the command line, you’ll need to change the seed number directly in the .cfg file. This allows you to control and randomize the seed for multiple runs efficiently without using the GUI.
You’re probably asking how to run multiple replicas of the same complex in Desmond. This process is quite straightforward. All you need to do is set up your calculation multiple times, each with a different seed number. You can change the seed number in the advanced options panel. If you'd like to randomize velocities, that can also be done from the same advanced options section within the molecular dynamics simulation panel in Desmond.
If you prefer to do this from the command line, you’ll need to change the seed number directly in the .cfg file. This allows you to control and randomize the seed for multiple runs efficiently without using the GUI.
Lets discuss what is the use of these two options in molecular dynamics.
Happy simulating,
Happy simulating,
Scientist
Reply all
Reply to author
Forward
0 new messages