Hi Henry,<br><br>Doing so will give you a loss of precision and you won't have continuity for the thermo/barostat. You would be better off using tpbconv -extend or tpbconv -until, with the .tpr, .edr, and .trr as input. That will also save editing files.<br>
<br>Hope it helps,<br><br>Tsjerk<br><br><br><br><div class="gmail_quote">On Sat, Jan 2, 2010 at 10:37 AM, Henry Yang <span dir="ltr"><<a href="mailto:henryynag@yahoo.com">henryynag@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">
Dear users,<div>Happy new yera to all.</div><div><br></div><div>I have just a very simple query..</div><div>I am running a simulation for 100 ns. I have decided to run it by 10 ns step of each. In every run, the gromacs generated confout.gro file, the traj.trr, traj.xtc, md.log , ener.edr file, state.cpt etc. The next time when i run the simulation for the next 10 ns , I have edited the em.mdp file and just change the tinit to the last time that i was run and the nsteps to 5000000 for 10 ns.. And the command i used for grompp is ...</div>
<div><br></div><div>grompp -f em.mdp -c confout.gro -p topol.top -o topol.tpr </div><div><br></div><div>And then it will generate the topol.tpr file. and the command is then</div><div><br></div><div>mdrun</div><div><br></div>
<div>My question is is that oaky ... or I have to use any more file in the grompp command like that
traj.trr or state.cpt for tracking velocity??</div><div><br></div><div>Thnx...</div><div><br></div><div>/Henry</div><div>Biochemistry.</div></td></tr></tbody></table><br>
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