[gmx-users] Re: snapshot

2013-07-15 Thread Thomas Schlesier

Hi,
the following:

trjconv -s md.tpr -f md.trr -o beta.gro -dt 250 -sep

should work.
-dt 250 ; write output every 250 ps
-sep ; to write each frame (but the output frequency gets overwritten by 
'-dt 250')


the additional use of '-dump x' might be the problem, since with '-dump 
x' GMX writes only the frame at time x


Greetings
Thomas


Am 15.07.2013 15:03, schrieb gmx-users-requ...@gromacs.org:

Hi, The following command I used for the snapshots but I'm getting one
frame time 0 time 500. what are the changes I need to do in the command
to get snapshots in equal intervals of time for ex: 250ps. My production
MD trajectory was 15ns. g_trjconv -s md.tpr -f md.trr -o beta.gro -skip
1 -dt 0 -dump 0 -sep Thanks in Advance. Rama On Mon, Jul 15, 2013 at
2:02 AM, Dr. Vitaly Chaban vvcha...@gmail.comwrote:

look for either -dt or -skip.




Dr. Vitaly V. Chaban


On Mon, Jul 15, 2013 at 2:03 AM, Ramaramkishn...@gmail.com  wrote:


 Hi,
 
 How to get a snapshots in equal intervals of time (250ps) from production
 MD
 trajectory. I'm using -sep , -t0, -timestep but output came only one .gro
 file.


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Re: [gmx-users] Re: snapshot

2013-07-15 Thread Rama Krishna Koppisetti
Thanks *Thomas*




--Rama



On Mon, Jul 15, 2013 at 9:00 AM, Thomas Schlesier schl...@uni-mainz.dewrote:

 Hi,
 the following:

 trjconv -s md.tpr -f md.trr -o beta.gro -dt 250 -sep

 should work.
 -dt 250 ; write output every 250 ps
 -sep ; to write each frame (but the output frequency gets overwritten by
 '-dt 250')

 the additional use of '-dump x' might be the problem, since with '-dump x'
 GMX writes only the frame at time x

 Greetings
 Thomas


 Am 15.07.2013 15:03, schrieb gmx-users-requ...@gromacs.org:

 Hi, The following command I used for the snapshots but I'm getting one
 frame time 0 time 500. what are the changes I need to do in the command
 to get snapshots in equal intervals of time for ex: 250ps. My production
 MD trajectory was 15ns. g_trjconv -s md.tpr -f md.trr -o beta.gro -skip
 1 -dt 0 -dump 0 -sep Thanks in Advance. Rama On Mon, Jul 15, 2013 at

 2:02 AM, Dr. Vitaly Chaban vvcha...@gmail.comwrote:

 look for either -dt or -skip.
 
 
 
 
 Dr. Vitaly V. Chaban
 
 
 On Mon, Jul 15, 2013 at 2:03 AM, Ramaramkishn...@gmail.com  wrote:
 

  Hi,
  
  How to get a snapshots in equal intervals of time (250ps) from
 production
  MD
  trajectory. I'm using -sep , -t0, -timestep but output came only one
 .gro
  file.


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