[gmx-users] xtc to trr

[Anton Feenstra]

Aswin Narain wrote:

> Hii
> 
> I have an XTC file from which i need to continue a
> simulation.. tpbconv doent accept xtc inputs.. so i
> used trjconv to convert xtc to trr and then fed this
> trr as input to tpbconv.. but it doesnt seem to be
> working.. the program counts the frames but the time
> doesnt move and i am forced to start all over again..
> how do i get over this problem??

mdrun will have written a 'confout.gro' file, containing coordinates and
velocities. While less accurate than a .trr file, still better than using
only coordinates and re-generate a Maxwell distribution of velocities!
(Come to think of it, mdrun should also have written a .trr file (regardless
of your .mdp file settings) with the first (i.e. starting) and last step of
the simulation. Did you throw away these files?)


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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