[gmx-users] Three-site model for acetonitrile

[Anton Feenstra]

Christoph Freudenberger wrote:
> 
[...]
> 
> The problem is, that the system "freezes" in longterm simulations.
[...]
> 
> Can you give me a hint, what is wrong here?

Do you use constraints for the bonds? 
Do you use temperature coupling?
How do you treat electrostatics?



-- 
Groetjes,

Anton
 _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Room P275  Tel: +31 20 44 47608  Fax: +31 20 44 47610 |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "Stay Cool, This is a Robbery" (Pulp Fiction)         |
|_____________|_______________________________________________________|