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

Alexander Bujotzek bujotzek at zib.de
Tue Oct 9 11:34:12 CEST 2012

Well, 5 ns is not a long time in the life of a protein-peptide complex.

I would start several (5-10?) runs with different (random) starting 
impulse to get more reliable data.

If the conformational change is connected to crossing a significant 
energy barrier, it will be a rare event... which means you have to 
sample longer in each run to have the chance to see it again.
You might use implicit solvent to see more of conformational space in 
shorther time (possibly with somewhat elevated temperature)... also see 
"simulated annealing".

Good luck and gongzuo yukuai,

Am 09.10.2012 11:17, schrieb 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

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