[gmx-users] Reading double-precision trr file using xdrfile
jamesresearching at gmail.com
Thu May 21 20:57:28 CEST 2015
Dear Gromacs developers and users,
I would like to read a .trr trajectory file in double-precision after
running a simulation in double-precision, however reading the atomic
positions etc with the xdrfile appears to yield only single precision.
Are the trajectory position, velocity and forces not stored in
double-precision in the trr file? Certainly the file size is much larger,
so I imagine it's in double precision. xdrfile however is expecting only
extern int read_trr(XDRFILE *xd,int natoms,int *step,float *t,float
matrix box,rvec *x,rvec *v,rvec *f);
(rvec is defined as typedef float rvec[DIM];)
Is there any alternative to get them in double precision?
Thank you for advice.
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