Re: [gmx-users] Timesteps don't match

On Fri, Mar 15, 2013 at 7:10 PM, Alexander Peyser wrote: > Dear all, > > I'm receiving a "timesteps don't match" error, due to a wobble in the time > between steps for my xtc trajectory file. The source of the wobble is > mysterious. > > I'm running gromacs-4.5.5 with plumed patches for a very lon

[gmx-users] Timesteps don't match

Dear all, I'm receiving a "timesteps don't match" error, due to a wobble in the time between steps for my xtc trajectory file. The source of the wobble is mysterious. I'm running gromacs-4.5.5 with plumed patches for a very long trajectory using double precision code with a time step of 2fs and x

Re: [gmx-users] timesteps don't match error

On Fri, 2 May 2008 17:36:48 +0200 "maria goranovic" <[EMAIL PROTECTED]> wrote: Yes, I am quite sure I am not missing frames. Do you mean "8 and 10 ARE the different time intervals it found not matching." yes Thank you, again ! -MAria On Fri, May 2, 2008 at 5:21 PM, Xavier Periole <[EMAIL P

Re: [gmx-users] timesteps don't match error

Yes, I am quite sure I am not missing frames. Do you mean "8 and 10 ARE the different time intervals it found not matching." Thank you, again ! -MAria On Fri, May 2, 2008 at 5:21 PM, Xavier Periole <[EMAIL PROTECTED]> wrote: > On Fri, 2 May 2008 17:06:08 +0200 > "maria goranovic" <[EMAIL PROT

Re: [gmx-users] timesteps don't match error

On Fri, 2 May 2008 17:06:08 +0200 "maria goranovic" <[EMAIL PROTECTED]> wrote: I see. And how can I fix this ? Using trjconv -timestep ? I just want to be sure ... Well if you are missing frames it is difficult to fix it! But using -timestep indeed allows you to change it. Just make sure this i

Re: [gmx-users] timesteps don't match error

I see. And how can I fix this ? Using trjconv -timestep ? I just want to be sure ... Thank you On Fri, May 2, 2008 at 1:57 PM, Xavier Periole <[EMAIL PROTECTED]> wrote: > > You probably fond the problem. trjcat expects 10 ps intervals > between frames. If it is not the case it complains. > On F

Re: [gmx-users] timesteps don't match error

You probably fond the problem. trjcat expects 10 ps intervals between frames. If it is not the case it complains. On Fri, 2 May 2008 13:14:07 +0200 "maria goranovic" <[EMAIL PROTECTED]> wrote: I have gmxchecked my individual trr files. They should contain 10 frames each, but the output looks li

Re: [gmx-users] timesteps don't match error

I have gmxchecked my individual trr files. They should contain 10 frames each, but the output looks like: # Reading frame 10 time 10002.000 Timesteps at t=1 don't match (10, 2) Last frame 10 time 10002.000 Item#frames Step11 Time

Re: [gmx-users] timesteps don't match error

On Fri, 2 May 2008 12:01:37 +0200 "maria goranovic" <[EMAIL PROTECTED]> wrote: I used: trjcat -o out.trr -f *trr It looks like you have missing frames in your xtc files ... that happens sometimes when the simulation is stopped and restarted from the trr file whereas the buffer of the xtc fil

Re: [gmx-users] timesteps don't match error

I used: trjcat -o out.trr -f *trr On Fri, May 2, 2008 at 11:42 AM, Mark Abraham <[EMAIL PROTECTED]> wrote: > maria goranovic wrote: > > > Hi, > > > > After using gmxcheck on a merged trajectory, I get the following error > > throughout the trajectory. What does this mean ? > > > > How did you

Re: [gmx-users] timesteps don't match error

maria goranovic wrote: Hi, After using gmxcheck on a merged trajectory, I get the following error throughout the trajectory. What does this mean ? How did you merge the trajectory? Thank you for the help. . Timesteps at t=21610 don't match (8, 10) Reading frame 50 time 21670.002

[gmx-users] timesteps don't match error

Hi, After using gmxcheck on a merged trajectory, I get the following error throughout the trajectory. What does this mean ? Thank you for the help. . Timesteps at t=21610 don't match (8, 10) Reading frame 50 time 21670.002 Timesteps at t=21700 don't match (10, 2) Timesteps at t=21702