You need full precision coordinates (i.e. trr and not xtc) for an accurate
restart. You might be able to bodge it with the use of trjconv/trjcat or
something to make a "pretend" trr with coordinates and velocities, but I
wouldn't count on it.
Oh, and a restart file is a tpr, not a gro. Making a .gro file is easy - see
manual page on trjconv. The manual is useful.
----- Original Message ----
From: Myunggi Yi <[EMAIL PROTECTED]>
To: Discussion list for GROMACS users <[email protected]>
Sent: Friday, November 30, 2007 3:54:17 PM
Subject: Re: [gmx-users] Recover velocity from trr file and coordinates from
xtc file
Thank you for your help.
However, I can't understand how to generate gro file from trr and xtc files.
I'm sorry. I'm a beginner.
Would you let me know exact command? or where can I find?
Again, I saved velocity only in trr file, and I have xtc file (only
coordinates).
I have edr file also.
I found the following to make the restart file (gro file).
tpbconv -s eq5.tpr -f eq5.trr -e eq5.edr -o eq6.tpr -time 6870.000
Since I have velocity only in the trr file, I can't apply this.
Any idea?
On Nov 29, 2007 11:17 AM, Alan Dodd < [EMAIL PROTECTED]> wrote:
> http://wiki.gromacs.org/index.php/Doing_Restarts
>
> You can make a gro with what you have. You *may* be able to continue your
> run properly. Read the above link.
>
>
> ----- Original Message ----
> From: Myunggi Yi <[EMAIL PROTECTED]>
> To: [email protected]
> Sent: Thursday, November 29, 2007 4:06:06 PM
> Subject: [gmx-users] Recover velocity from trr file and coordinates from xtc
> file
>
> Dear Gmx users,
>
> Can I make a gro file (restart file) from trr (I saved only velocities)
> and xtc file (which has the coordinates)?
> If I can, how can I do this job?
> I'm a beginner.
>
> Have a nice day.
>
>
>
> --
> Best wishes,
>
> MYUNGGI YI
> ==================================
> KLB 419
> Institute of Molecular Biophysics
> Florida State University
> Tallahassee, FL 32306
>
> Office: (850) 645-1334
> http://www.scs.fsu.edu/~myunggi
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--
Best wishes,
MYUNGGI YI
==================================
KLB 419
Institute of Molecular Biophysics
Florida State University
Tallahassee, FL 32306
Office: (850) 645-1334
http://www.scs.fsu.edu/~myunggi
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