[gmx-users] call for help
caozhen8549 at mail.nankai.edu.cn
Sun Apr 13 04:07:15 CEST 2008
Thank you very much for your kindful help.
>From: Mark Abraham <Mark.Abraham at anu.edu.au>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] call for help
>Date:Fri, 11 Apr 2008 18:03:25 +1000
>> Hello, gmx-users,
>> I have some problems with the "gmxdump" order. How to transform the traj.trr
>> another readable file every two steps? In another word, there are 10000 frames
>> 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
>> the energy of thermostat? If so, how to output the enery of the ensemble
>> 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.
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