From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Sun May 22 2011 - 14:38:55 CDT
A NAMD binary file (restart/output, not DCD trajectory) consists of the
atom count as a 32-bit integer followed by all three position or velocity
components for each atom as 64-bit double-precision floating point, i.e.,
NXYZXYZXYZXYZ... where N is a 4-byte int and X, Y, and Z are 8-byte
doubles. If the number of atoms the file contains is known then the atom
count can be used to determine endianness.
The VMD molfile plugins are the best source of file I/O code examples.
On Sun, 22 May 2011, PAUL NEWMAN wrote:
> Yes I support this post.
> Can anyone provide C routines to read the binary files for positions and
> velocity; so that we can incorporate them into our programs to calculate
> other properties.
> Or at least what is the format of these files (positions and velocity) so
> they can be read.
> On Sun, May 22, 2011 at 9:02 AM, Molecular Dynamics <
> moleculardynamics_at_yahoo.com> wrote:
>> Dear namd users,
>> Is there a tool for converting binary dcd files into ascii format in order
>> to do analysis for dynamic properties ?
>> Thanks in advance
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