[gmx-users] Protein-Ligand

RAHUL SURESH drrahulsuresh at gmail.com
Mon May 15 15:12:23 CEST 2017

Previous message: [gmx-users] HPC resources in Europe (preferably Northern/Central Europe)
Next message: [gmx-users] Protein-Ligand
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]

Dear Users

I am tryjng to simulate protein ligand complex using charmm36ff for 100ns.
I found the ligand moving away from the protein around 55ns. I don't think
it s a pbc effect. Is there anything I have done wrong or Should I add any
additional commands.?
Await your valuable advice.

PS: Will the ligand move out of protein if the protein is over curved after
interaction?

Previous message: [gmx-users] HPC resources in Europe (preferably Northern/Central Europe)
Next message: [gmx-users] Protein-Ligand
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]

More information about the gromacs.org_gmx-users mailing list