[gmx-users] total energy
David van der Spoel
spoel at xray.bmc.uu.se
Wed Oct 29 20:14:00 CET 2003
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
>thanks in advance for your suggestions.
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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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