Re: [gmx-users] Re: gmx-users Digest, Vol 94, Issue 159

2012-02-27 Thread Justin A. Lemkul
priya thiyagarajan wrote: hello sir, Thanks for your kind reply.. i tried like what you suggest.. i used the command mdrun -s md60.tpr -cpi state.cpt -o md60.trr -x traj.xtc -e md60.edr -c md60.gro -g md60.log to extend my simulation.. but again i got error as follows Reading file

[gmx-users] Re: gmx-users Digest, Vol 94, Issue 159

2012-02-26 Thread priya thiyagarajan
hello sir, Thanks for your kind reply.. i tried like what you suggest.. i used the command mdrun -s md60.tpr -cpi state.cpt -o md60.trr -x traj.xtc -e md60.edr -c md60.gro -g md60.log to extend my simulation.. but again i got error as follows Reading file md60.tpr, VERSION 4.5.5 (single pre

Re: [gmx-users] Re: gmx-users Digest, Vol 94, Issue 159

2012-02-25 Thread Mark Abraham
On 25/02/2012 6:45 PM, priya thiyagarajan wrote: hello sir, Thanks for your kind reply.. one small doubt sir.. its enough to give*mdrun -s md.tpr -cpi state.cpt * so that it ll automatically append my new data to the respective file .. Only if you are happy with the default filenames. Mark

[gmx-users] Re: gmx-users Digest, Vol 94, Issue 159

2012-02-24 Thread priya thiyagarajan
hello sir, Thanks for your kind reply.. one small doubt sir.. its enough to give* mdrun -s md.tpr -cpi state.cpt * so that it ll automatically append my new data to the respective file .. Thanking you, -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo