[gmx-users] un-coupled simulations and traj recovery

[Anton Feenstra]

George Karvounis wrote:
> i have tried in the past to dedicate some time hacking the code but to 
> be honest i was kind of lost... so i gave up...
> (actually, do you have  any reference for a source code navigator? :-)   
> ....)

There are some semi-useful links on the Developers FAQ under 'Developers manual':

http://www.gromacs.org/developer/developer_faq.php#developers_manual


> So, i am using un-coupled simulations and try to minimise the energy 
> drift (... not very succesfully i have to say!)
> It is very important for us to reproduce the trajectries... This is why 
> we are using PME.
> Do you think is there another way of doing it?

Why do you need this exact reproduction? Could you also write out very
many frames, or would that simply be too much data?


-- 
Groetjes,

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