CCL: Autodock - Questions
- From: "Eliac Brown" <Eliacbrown-$-yahoo.com>
- Subject: CCL: Autodock - Questions
- Date: Fri, 4 Mar 2011 07:45:08 -0500
Sent to CCL by: "Eliac Brown" [Eliacbrown*yahoo.com]
Dear All
I wan wondering if someone here could help me throughout autodock. I sent my
email to autodock list, but I haven't got any reply.
Here is my email, please any kind of help would be highly appreciated.
******
Dear ALL
I couldn't understand some terms in Autodock, and I need a help please:
* setminmax is a function to definethe minimum and maximum bond length
between a couple of atoms, what is the aim of this function, as I believe
autodock doesn't minimize the ligand structure?
* How can I define explicity the setminmax in autodock tools? I need to make
the bond between H-X constant, how?
* What is the diffence between "Donor S Spherical Hydrogen" and
"Donor 1 H-
bond Hydrogen"?
* How can I switch between Amber parameters and autodock parameters
(pairewise)?
* I am developing a new hydrogen atomtype, if I used XX atom type, the
hydorgen bond will not be a directional bond, I couldn't replace the HD
parameters with the new one where I am going to use both of them at the same
time in the same molecule, what would you recommend?
* I couldn't find reference for the volume and solvation parameter
calculation, how you get these values for hydrogen (for example)?
* partial charges: When I assigned partial charges of my protein using
kollman method (all hydrogen explicit) and compared it to AMBER partial
charges (using amber99SB force field), I found they are different, why?
* Non-polar hydrogens are merged into the borne atom, in these case we call
it united atom, how it is charge calculated? by adding the charge of the
hydrogen atoms to the mother atom? if so, why the charge of the polar
hydrogens are different between the two calculations?
Please, any kind of help would be appreciated.
Thanks in advance
Eliac