[gmx-users] restarting a run using tpbconv
anoddlad at yahoo.com
Sun Jul 22 18:47:21 CEST 2007
I noticed the time provided was:
tpbconv -s protein.tpr -f protein.trr -o protein2.tpr -time -1300
I'd have thought Gromacs would have provided an error if this were the case, but it may be that it's taken the frame closest to the (negative) time requested, and consequently just removing the minus sign would fix it?
----- Original Message ----
From: Mark Abraham <Mark.Abraham at anu.edu.au>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Sunday, July 22, 2007 3:00:06 AM
Subject: Re: [gmx-users] restarting a run using tpbconv
Yang Ye wrote:
> The velocity is in the trr file. How many frames you have in
> protein.trr? What's its last frame?
> You also need to supply the energy file to tpbconv.
For an exact restart you need a frame with positions, velocities, and
for (e.g.) pressure coupling, an energy file. See section 7.3 for the
.mdp options that control how often these get output. You're stuck with
whatever problem your previous choices have created, however. The energy
file will not create velocities...
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