[gmx-users] total energy
feenstra at chem.vu.nl
Thu Oct 30 10:07:01 CET 2003
Lakshmi Padmavathi wrote:
> Dear Gromcas users,
> i am simulating an system with distance restriants. the total energy of
> the system is 5*10^5(ex: 581219).
> 1.How can i get my system to its minimum energy.
Energy minimization! (integrator=steep in you mdp file)
> 2. if i do simulated annealing, am i need to do it with energy minimisation or
> with md run.
There is no such thing as temperature in EM, so you need MD in SA.
> 3. in simulated annealing once the temp coming down to 0k (zero_temp_time),
> the system is not heating again.
Although this is not a question, I will give an answer anyway ;-)
If you want to heat, you must start a new simulation using the final coordinates
of the cooling one as the starting point and set zero_temp_time negative ( <0 ).
> 4. what should i do for slow cooling ( some of the mail list says that slow
> cooling is better.
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