sunita gupta wrote:
Thanks Justin
After going through the discussion on mailing list I got to know that
"coulombic and LJ interections has to be decoupled separately and for
better scaling Lambda should have closer values. But my query is that
for what value of lambda LJ has to be decoupled and for values of lambda
coulombic interactions has to be decoupled.
Like if I am having 11 lambda values ranging from 0 to 1...with
successive increase of 0.1, what range of of lambda should have
couple-lambda0 = vdw-q
couple-lambda1 = vdw
(...to decouple only Coulombic interactions)
and what lambda values should have
couple-lambda0 = vdw
couple-lambda1 = none
(...to decouple van der Waals)
And what should be the value of couple-intramol:
Thanks in Advance
There are numerous papers that describe procedures suitable procedures for
calculating ligand binding energy with free energy calculations. I suggest you
start there.
-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 gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
