Hi,

i was wondering if I can use IMSD to calculate the lipid diffusion or if the algorithm is based on some assumptions for water (All I found was IMSD in the context with water).

Code:
! All POPC lipids (check with MSD vs. one Atome selection)
define LOI sele RESN POPC .and. type P* end

coor anal sele LOI end -
firstu @fU nunit @N begin @F skip @SK stop @L -
imsd 21 rspin 0.0 rspout 999.9 ncors @nsteps

!NPgT simulation no PBC setup required


Cheers and thanks
Bjoern