shahab shariati wrote:
Dear mohsen
thanks for your reply.
I forgot to say there are water and ion in my system.
with new conditions, can I use PMF or TI?
You can use either.
I have another question:
is there this possibility to obtain affinity between protein and ligand
by gromacs? please guide me about that.
Do you mean binding constants? If you obtain reliable DeltaG values, then apply
standard thermodynamic relationships.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
