Re: CCL:residue cross correlation



 Hi all
 
If one used CHARMm/CHARMM to calculate these trajectories, why can't one use CHARMm/CHARMM to analyse them?
 Richard
 Anton Feenstra wrote:
 
 Bimo Ario Tejo wrote:
 
 Dear all,
 I'm just wondering does anyone have a program to calculate residue
 
cross-correlation (DCCM) of MD trajectories based on vectors (origin at mean atom
 position during simulation)? I need such a program that able to read any
 
trajectories regardless what program used (CHARMM, Amber, Gromacs, etc.)...
 
AFAIK, there is no common trajectory format, not even one that is recognized
 by more than a few programs... ;-{
 What I do know, is that most programs can write pdb files, and also most
 can read them again. Gromacs can recognize concatenated pdb files as a
 trajectory, and can read and write it as a native format (although slower
 than most other formats, and huge amounts of diskspace...) I'm not sure
 
which correlations you mean, but I'm pretty sure it is possible to calculate
 them with one of the many analysis tools of Gromacs.