[gmx-users] NVT and NVE

[JMandumpal]

Dear lists,


Should I use this : tpbconv -f traj.trr -s topol.tpr -e ener.edr -o tpxout.tpr -time 100 -until 160 and then 
mpirun mdrun_mpi_d -s tpxout.tpr -o pr.trr -c output_1.gro -g topol.log
If then, how do I change my paremeters, for example to remove temprature coupling parameters in order to run NVE.

regards,
Jestin

On Fri, 28 Mar 2008 JMandumpal wrote :
>Dear gromacs users,
>
>
>I ran 100ps equilibraion, NVT, prior to running 60ps NVE to check the energy conservation with different timesteps: 1.0fs, 1.5fs and 2.0fs, but  these NVE simulations seem not to converge even after. Following is the command I used for running 60ps NVE :
>----------------------------------------------------------------------
>grompp_d -np $PBS_NCPUS -f mdout_NVE.mdp -p topol.top -c conf_100.gro -o binary.tpr
>
>-------------------------------------------------------------------------
>conf_100.gro is the equilibrated box, from my 100ps NVT, which I used for the NVE's. Is this the right way of doing it? or Am I miss something else in those commands.
>My system is 500 TIP5P box.
>
>
>regards,
>Jestin
>
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