[gmx-developers] sim. anneal mdp params

[Anton Feenstra]

Hi Guys, 


Another thing I just realised after doing my first slow heating run
myself: You can't heat a system from 0K starting at t=0ps, because
that sets the two points on your 'heating curve' on the same position!
I know I'm responsible for introducing the parameters as they are now,
so I would suggest we think this over. There is a good workaround, to
simply set tinit negative, but that might kill some of the analysis
programs...


-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
| |----  | De Boelelaan 1083 - 1081 HV Amsterdam - The Netherlands   |
| |----  | Tel: +31 20 44 47608 - Fax: +31 20 44 47610               |
| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
|  /  \  |-----------------------------------------------------------|
| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
|  \__/  | Nijenborgh 4 - 9747 AG Groningen - The Netherlands        |
|   __   | Tel +31 50 363 4327 - Fax +31 50 363 4800                 |
|  /  \  | K.A.Feenstra at chem.rug.nl - http://md.chem.rug.nl/~anton   |
| (    ) |-----------------------------------------------------------|
|  \__/  | "They Were So Quiet About It" (Pixies)                    |
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