[gmx-users] Temperature in simulation
Peter C. Lai
pcl at uab.edu
Wed Oct 3 15:46:22 CEST 2012
You should do NVT equilibration to your target temperature. Your system is
already heavily changed between the equilibrated full bilayer and the
embedded protein system so velocities will be reassigned anyway.
On 2012-10-03 06:39:39AM -0700, Shima Arasteh wrote:
> Hi all,
> I want to insert a protein in POPC lipid bilayer.
> First of all, I simulated POPC in water in 310 K. Now, I want to insert protein in lipid-water. To simulate protein-lipid-water system I want to run NVT in 300 K and then go on. Does anybody know it would be incorrect logically ?
> As I know, 10 degree increase in temperature of system, may result in some troubles in my small protein. But I guess this would not happen for lipid bilayer.
> Thanks in advance for your suggestions.
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Peter C. Lai | University of Alabama-Birmingham
Programmer/Analyst | KAUL 752A
Genetics, Div. of Research | 705 South 20th Street
pcl at uab.edu | Birmingham AL 35294-4461
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