Dear All, For the MD extension purpose by "mdrun -s OUT_PUT.tpr -cpi md-0-1_prev.cpt" as discussed in the following e-mail, will you please tell me the difference between md-0-1_prev.cpt and md-0-1.cpt?
I want to know the difference enven minor. I am looking forward to getting your reply. Cheers, Acoot --- On Wed, 6/2/13, Emanuel Birru <[email protected]> wrote: > From: Emanuel Birru <[email protected]> > Subject: RE: [gmx-users] a question on rerun MD after computer crash > To: "'Discussion list for GROMACS users'" <[email protected]> > Received: Wednesday, 6 February, 2013, 4:01 PM > 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 > > -----Inline Attachment Follows----- > > -- > 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 -- 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
