Implict Membrane Calculation Tools for DS 2.1 (GBSW)

Implicit Membrane Tools (using GBSW) for DS 2.1:

The package contains:

Optimize Membrane21v6r12.xml
Scan Membrane21v9r5.xml
Calculate_Energy_mem21v3r2.xm
Minimize_mem21v3r2.xml
Minimize_two_steps_mem21v3r2.xml
Dynamics_Cascade_mem21v3r2.xml
Production_mem21v3r2.xml

And two test files:
lipid.mol2
1f88_min.msv

Discovery Studio version 2.1 and higher can calculate energies using implicit membrane bilayer if a "thickness" parameter is defined.

The above listed protocols

• Add Plane monitors for visualization of the position of the top and bottom membrane leaves

• Allow interactive adjustment of existing planes, or positioning of a solute relative to the membrane

• Clean up non-parallel plane monitors (after interactive adjustment) and recenters the system to the required membrane center of z=0

The implict membrane package includes the standard set of simulation protocols (energy calc, minimize, dynamics, production) and includes two additional scripts for optimizing the position of a membrane relative to the solute.

• scan membrane, which varies the z position (decreasing z) then returns the best position

• optimize membrane, which varies z, tilt, and phi and returns the best position.

Be sure to read the included README file before using.