[gmx-users] simulated annealing!

[Anton Feenstra]

Stud_Psychopharm wrote:

> Dear All,
> I am new to gromacs, pls tell me how to start simulated annealing by 
> using gromacs.
> thanks in advance.

There is some description of it in the manual (pdf version) and the
online reference, look for 'mdp options'. It comes down to setting
two flags in your .mdp file: 'annealing = yes' and 'zero_temp_time = 600'
(check spelling, and check what number you need for what you want to do).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
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