Search found 3 matches
- Tue Aug 26, 2008 12:17 pm
- Forum: Running simulations
- Topic: MC steps and MD simulation time
- Replies: 5
- Views: 118105
MC steps and MD simulation time
How many MC steps corresponds to 1 ns MD for a protein with 300 residues?
- Tue Aug 26, 2008 12:07 pm
- Forum: Feature requests
- Topic: MC simulations with water bubble inside membrane region
- Replies: 0
- Views: 67424
MC simulations with water bubble inside membrane region
I am simulating a 7TM protein using HIPPO. Cavites in the protein are filled with water molecules/ligand. After ~80 million MC steps, the center of the protein located in the membrane region starts to collapse: polar/charged residues in the middle of the protein start to interact. This gives rise to...
- Tue Aug 26, 2008 11:51 am
- Forum: Feature requests
- Topic: MD simulations
- Replies: 2
- Views: 82507
MD simulations
When will it be possible to run MD simulations in HIPPO? I would like to compare the results from MC with corresponding ones from MD.