[gmx-users] Lipid simulation temperature
djpittdj at gmail.com
Wed Jan 13 20:30:23 CET 2010
Hi, dear all:
What is the highest possible simulation temperature for lipid bilayer
systems. The main transition temperatures for DPPC and POPC are about 315K
and 270K, respectively. However, we have cholesterols in our systems.
I've gone through some literatures and found that people used 425K in a
MC/MD hybrid simulation and 350K in a MD simulation. We are actually doing
simulated annealing manually, i.e., raise the temperature to a high value
first (350K) and then cool it down gradually in a series of relatively short
simulations to 310K and the goal is to make the system nicely equilibrate.
Any suggestions? Thank you.
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