[gmx-users] print out the velocities and forces using template.c
friendli2000 at gmail.com
Sat Nov 29 05:53:13 CET 2008
I have checked with gmxcheck and velocities and forces are output in .trr. I
am playing template.c to try to learn more about GMX.
I read gmx_traj.c, but not quite understand.
Can you give me a example, for instance the flags to be set in template.c to
read the velcocities?
On Fri, Nov 28, 2008 at 1:41 AM, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:
> Hi Qiang,
> You'll have to check whether the frame contains velocities (fr.bV ==
> TRUE) or forces (fr.bF == TRUE). Also make sure you set the flags
> right to read velocities/forces. Check the source of g_traj or trjconv
> for examples.
> On Fri, Nov 28, 2008 at 10:33 AM, Mark Abraham <Mark.Abraham at anu.edu.au>
> > friendli wrote:
> >> Dear all users,
> >> A silly question:
> >> I want to print out the velocities and forces in the trajectories using
> >> template.c.
> > g_traj or gmxdump do that.
> > Mark
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> Tsjerk A. Wassenaar, Ph.D.
> Junior UD (post-doc)
> Biomolecular NMR, Bijvoet Center
> Utrecht University
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