[gmx-users] Do I need to repeat my MD simulation ?

[Liu Shiyong]

 Dear all,

 I did a MD simulation (GROMACS 4.5  G53a6 force field) on
protein-peptide complex for 5ns and got an interesting conformational
change of T-loop.

However, when I rerun my script using the same input file in the same
machine, I can not observe the same or similar conformational change.
There is a significant difference between two independent run.

 What could I do for inconsistent  MD   simulation?

 Best

 Shiyong

-- 
Shiyong Liu
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Biomolecular Physics and Modeling Group, Department of Physics,
Huazhong University of Science and Technology, Wuhan 430074, Hubei, China
Tel：86-27-87558335-805
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Chinese Version:
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刘士勇
华中科技大学物理学院  生物物理模建小组
湖北省武汉市洪山区珞瑜路1037号
邮编：430074
电话：86-27-87558335-805
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