manoj gadhwal wrote:
Dear friends,
I am using the GROMACS-4.5.3 for molecular dynamics as described
by* Justin Lemkul in Tutorial 2: KALP15 in DPPC. *I want to calculate
the Permeability Coefficient for Ligand in DPPC so please help me.
I briefly looked up this term and it sounds like you need a diffusion constant
(which you can get with g_msd) and a partitioning coefficient (which is harder
to get, but can be obtained from free energy calculations).
-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
========================================
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