[gmx-users] call for help

Mark Abraham Mark.Abraham at anu.edu.au
Fri Apr 11 10:03:25 CEST 2008

曹臻 wrote:
> Hello, gmx-users,
>   I have some problems with the "gmxdump" order. How to transform the traj.trr to
> another readable file every two steps? In another word, there are 10000 frames in
> the traj.trr file. I would like to transform datas every second frame in the
> traj.trr to another readable file. How to deal with it?


>   It is known that the "g_energy -f" order could write the Potential Kinetic
> energy into a energy.xvg file. I am not sure whether or not this energy containing
> the energy of thermostat? If so, how to output the enery of the ensemble without
> the thermostat? 

There is no "energy of the thermostat" recorded. If you want an NVE 
simulation, you have to do one. Read the manual for more information 
about the implemented temperature-coupling algorithms.


More information about the gromacs.org_gmx-users mailing list