After several days of brainfucking the following system was obtained:
The membrane protein metodology, described on Bevan Lab site, recommends to perform an NVT (constant: particles number, volume and temperature) equilibration. But due to unknown reason the membrane separates into two layers looking like a sandwich (process takes 0.38 ps).
Solution: using lipid pos. restraints in z-dimension + simulated annealing 0..315 (310 is phase transition temperature for POPC) + NPT (constant number, pressure, temp.) ensemble conditions.
Thursday, August 20, 2009
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