[gmx-users] Everything you wanted to know...

[Anton Feenstra]

Ing. Vojtech Spiwok wrote:

> Everything you wanted to know about gromacs but were affraid to ask:
> 
> In energy minimization output file the energy for some steps is missing
> e.g.:
> 
>            Step           Time         Lambda      Annealing
>              33       33.00000        0.00000        0.00000
> 
>            Step           Time         Lambda      Annealing
>              34       34.00000        0.00000        0.00000
> 
> What does it mean ?

Energy higher than previous step, i.e. step not accepted.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
|_____________|_______________________________________________________|