Re: [gmx-users] crashed run...

2012-02-29 Thread Mark Abraham
On 1/03/2012 5:30 PM, rama david wrote: Hi GROMACS specialist, My MD run get crashed because of less memory. I given the command mdrun -s -f -e -o -g -cpi -append -v Now is my system is started from the initial time or from the time

Re: [gmx-users] crashed run

2010-12-09 Thread Justin A. Lemkul
shiva birgani wrote: Dear friends Thanks for help I did what you said. but now I have another question. why when I compute RMSD, there is a turbulence in the digits between two MD runs (MD1 & MD2)? Along 10nS RMSD values increase but after that in continued MD RMSD values start with lower d

RE: [gmx-users] Crashed run

2010-12-05 Thread Mark Abraham
On 12/06/10, "Shi Wenxiong (Dr)" wrote: > > > > > > > > > > > > > I think you can use the command "trjcat -f MD1.xtc MD2.xtc -o MD.xtc", you > will get one xtc data. > > > > Indeed, or  circumvent the problem with appropriate use of mdrun -append Mark > > > > > > > >

RE: [gmx-users] Crashed run

2010-12-05 Thread Shi Wenxiong (Dr)
I think you can use the command "trjcat -f MD1.xtc MD2.xtc -o MD.xtc", you will get one xtc data. From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf Of shiva birgani [sh.birg...@gmail.com] Sent: Monday, December 06, 2010 3:16 PM To: gmx-