[gmx-users] Reading trajectory data

[Rui Qiao]

hi, all:
	I am trying to write a code based on the template provided by
Gromacs which gives some details on how to access data in Gromacs.
	Basically I want to read the trajectory data and analye it. The
desired precision is 1/10000 nm, which is not the default number. So I
need to write it somewhere in the code. Right now I am doing:
  ....
  flags   = TRX_READ_X | TRX_READ_V;
  fr.bPrec =TRUE;
  fr.prec = 10000;
  fr.bX   = TRUE;
  fr.bV   = TRUE;
  fr.bF   = FALSE;
  read_first_frame(&status,ftp2fn(efTRX,NFILE,fnm),&fr,flags);
  .....

  Is this the way that I should do it? When I read the code where Gromacs
read the trajectory data, it seems that it resets the options,
through a function clear_trxframe() (in file trxio.c). If this is true,
where should I set the precision?

  Thanks for your time.

  sincerely,

  Rui 
  
------------------------
Rui Qiao
Research Assistant
Beckman Institute, UIUC