[gmx-users] how to extract trajectories into individual pdb file?

2012-05-03 Thread Albert
hello: I've finished a MD job and I am wondering how can we extract individual pdb from trajectories in Gromacs? each time I always get a single pdb contains lots of snapshots. thank you very much best Albert -- gmx-users mailing listgmx-users@gromacs.org

Re: [gmx-users] how to extract trajectories into individual pdb file?

2012-05-03 Thread Mark Abraham
On 4/05/2012 1:10 AM, Albert wrote: hello: I've finished a MD job and I am wondering how can we extract individual pdb from trajectories in Gromacs? each time I always get a single pdb contains lots of snapshots. See trjconv -h Mark -- gmx-users mailing listgmx-users@gromacs.org

Re: [gmx-users] how to extract trajectories into individual pdb file?

2012-05-03 Thread francesco oteri
In particular, look at the option -sep 2012/5/3 Mark Abraham mark.abra...@anu.edu.au On 4/05/2012 1:10 AM, Albert wrote: hello: I've finished a MD job and I am wondering how can we extract individual pdb from trajectories in Gromacs? each time I always get a single pdb contains lots of

Re: [gmx-users] how to extract trajectories into individual pdb file?

2012-05-03 Thread Albert
On 05/03/2012 05:12 PM, francesco oteri wrote: In particular, look at the option -sep thank you for kind reply. but how to superimposed the left snapshot with the first one? thanks again for helps -- gmx-users mailing listgmx-users@gromacs.org

Re: [gmx-users] how to extract trajectories into individual pdb file?

2012-05-03 Thread francesco oteri
-fit 2012/5/3 Albert mailmd2...@gmail.com On 05/03/2012 05:12 PM, francesco oteri wrote: In particular, look at the option -sep thank you for kind reply. but how to superimposed the left snapshot with the first one? thanks again for helps -- gmx-users mailing list

Re: [gmx-users] how to extract trajectories into individual pdb file?

2012-05-03 Thread Albert
thank you very much. I found a problem : there is no option to select step. eg: I would like to export one snapshot at each 10ps, I don't find such kind of options.. THX On 05/03/2012 05:21 PM, francesco oteri wrote: -fit 2012/5/3 Albert mailmd2...@gmail.com

Re: [gmx-users] how to extract trajectories into individual pdb file?

2012-05-03 Thread Justin A. Lemkul
On 5/3/12 11:58 AM, Albert wrote: thank you very much. I found a problem : there is no option to select step. eg: I would like to export one snapshot at each 10ps, I don't find such kind of options.. That's what you can use -skip or -dt for. Alternatively, dump out frames at