[gmx-users] total energy

[David van der Spoel]

On Wed, 29 Oct 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.
>2. if i do simulated annealing, am i need to do it with energy minimisation or 
>with md run.
>3. in simulated annealing once the temp coming down to 0k (zero_temp_time), 
>the system is not heating again.
>4. what should i do for slow cooling ( some of the mail list says that slow 
>cooling is better.
>
Do repeated sim. anneal. and cool slowly. Use multiple starting
structures.


>thanks in advance for your suggestions.
>
>sincerely,
>lakshmi
>
>
>
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David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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