[gmx-users] How to simulate broken and movement of molecules

[Anton Feenstra]

Albert Sun wrote:

> Dear Anton and users,
> When we simulate molecules under force, is it possible to set a distance limit such as a spring?, once the limit between two ends (atoms)  is reached, the spring will broken and two ends(atoms)  will separate and move in opposite direction.
> ( sorry, I am in mechanical area and please forgive me to raise the stupid inquiry)

That sounds a bit like a morse potential (quadratic at short distances,
but a plateau above a certain distance). It's in the manual somewhere...


-- 
Groetjes,

Anton
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|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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