Search found 3 matches
- 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...
- 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...
- 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...