Greetings,
When I follow all steps in Gibbs toturial(Valine to Alanine Free Energy
determination), the final md before gibbs run seems bad, ie. WAT diffuse
and it can't continue Gibbs run.
(If I use this coordinate, Gibbs return warnning message as follow)
WARNING: Atom # 376 more than 1 box length from the central box image.
WARNING: Atom # 626 more than 1 box length from the central box image.
WARNING: Atom # 812 more than 1 box length from the central box image.
WARNING: Atom # 1006 more than 1 box length from the central box image.
I use AMBER6, all force field files, leap source files, input script files
are the same as this toturial describes. However, I still have no idea
what mistake I made.
I'd appreciate your help and advice.
Best Regards, sychen.
Received on Wed Jul 24 2002 - 17:40:50 PDT
