[gmx-users] heating

[K.A. Feenstra]

Dmitry Kovalsky wrote:
> 
> What is the most tolerant method to perform short system eqilibibration  MD
> after postion restraints and before data collection MD? I mean is it
> efficient  to perform simple MD for a e.g. 500 psec or MD with  stepwise
> decrease of position restraint term (or similar)?

The position restraints potential is quite 'soft' by itself. Usually
it is OK to simply turn it off (no position restraints) and start the
collection (or production) MD right away.

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit 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                 |
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|  \__/  | "If You See Me Getting High, Knock Me Down"               |
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