[gmx-users] Permeability coefficient

[Justin A. Lemkul]

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

========================================