[gmx-users] Reading trajectory data

Rui Qiao ruiqiao at ews.uiuc.edu
Mon Jan 14 20:37:19 CET 2002

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;

  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.


Rui Qiao
Research Assistant
Beckman Institute, UIUC

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