[gmx-users] ligand docking
hritz at tom.fos.su.se
Wed Mar 6 14:23:15 CET 2002
I would like to dock ligand to protein. I know 2 distances between
ligand_atom1 -- protein_atom1
ligand_atom2 -- protein_atom2
in final structure.
So my plan was let to ligand difuse from outside to binding place using
this two distance_restraints. I asked in mailing_lists if it is possible
to aplly distance_restraints between two atoms of two different groups,
but I haven't got any answer so probably it's not possible.
Then I started study mailing list about pull code.
When I understood well, there were problems with pull code (Justin).
The question is how it looks now, does it work better and is it possible
to use it on my problem, to aply 2 springs between two atoms of ligand and
two atoms of protein?
Or should I use some other tool?
Thanks for your help
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