Search found 3 matches

by P S
Tue Apr 09, 2024 9:54 am
Forum: OpenMM
Topic: System stays static after 1M simulation steps
Replies: 2
Views: 1036

Re: System stays static after 1M simulation steps

Hi Peter! Thanks for your response. The same thing happens with 10m steps. I would expect them to form into a random formation, where the lipids are spread within the water with their hydrophobic sides outwards. Also, if you check the energy of the system it's stable which I don't really expect this...
by P S
Mon Apr 08, 2024 1:34 pm
Forum: OpenMM
Topic: Saving Topology after OpenMM simulation
Replies: 3
Views: 684

Re: Saving Topology after OpenMM simulation

This is my example of how I am saving using MDAnalysis (where "mda.") Of course I am using different formats but still def write_trajectory_vid(): print('Writing trajectory to video') u = mda.Universe(formatted_folder_name + '/exit_state.pdb', formatted_folder_name + '/trajectory.dcd') with mda.Writ...
by P S
Mon Apr 08, 2024 1:31 pm
Forum: OpenMM
Topic: System stays static after 1M simulation steps
Replies: 2
Views: 1036

System stays static after 1M simulation steps

Hello peeps I might be confused but once I add Water into my system it seems that it has reached a stable state. I keep adding heat over some time but the molecules just move in their positions. I am setting the lipids in a spherical formation with two layers (inner and outer). It seems that they br...