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 > >_______________________________________________ >gmx-users mailing list [email protected] >http://www.gromacs.org/mailman/listinfo/gmx-users >Please search the archive at http://www.gromacs.org/search before posting! >Please don't post (un)subscribe requests to the list. Use the >www interface or send it to [EMAIL PROTECTED] >Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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