Hi Acoot, Better to use the following command
tpbconv -s md-0-1.tpr -extend (PUT HOW LONG YOU WANT TO RUN IN ps HERE) -o OUT_PUT.tpr mdrun -s OUT_PUT.tpr -cpi md-0-1_prev.cpt You have to use your own proper naming and do not forget to put how long you should extend it in picosecond (for example if you want to extend for 4ns you should put 4000). Cheers, EB -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Acoot Brett Sent: Wednesday, 6 February 2013 3:50 PM To: Discussion list for GROMACS users Subject: [gmx-users] a question on rerun MD after computer crash Dear All, I have run a 5 ns MD by mdrun -deffnn md-0-1 After about 1 ns the computer was out of power by accident. I tried to continue run the MD. From the on-line material there is a method "mdrun -s topol.tpr -cpi state.cpt". But by the above mdrun -deffnn md-0-1, I find I got 2 cpt files, one is md-0-1.cpt, one is md-0-1-prev.cpt. In order to continue my MD, will you please suggest I use mdrun -s md-0-1.tpr -cpi md-0-1.cpt, or I use mdrun -s md-0-1.tpr -cpi md-0-1-prev.cpt? I am looking forward to getting your reply. Cheers, Acoot -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
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