[gmx-users] g_sas => protein and ligand aggregate interface area ?
chihying2008 at gmail.com
Fri Apr 9 09:01:56 CEST 2010
As David said,
=> How to compute protein-protein interface area?
"If you have protein A and B in complex you do three g_sas:
the interface is now A + B - AB"
I want to calculate protein and ligand aggregate (small micelle of ligand)
Is it the same step as calculation of protein A and B interface, which David
But replacing protein B to Ligand aggregate (small micelle of ligand) ?
g_sas -n ligand-micelle-index.ndx ........ ?
where ligand-micelle-index.ndx includes all the atom numbers of ligand
micelle, which attached on the protein .
Is my idea correct?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users