On 5/22/12 7:17 AM, Ramya LN wrote:
Thank you Justin. But if i want to extend my simulation, i need trr file...
right?then how should i proceed?
You do not need a .trr file to extend a simulation unless you are using an
ancient version of Gromacs. See the following:
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations#Version_4
-Justin
On Mon, May 21, 2012 at 11:18 PM, Justin A. Lemkul <[email protected]
<mailto:[email protected]>> wrote:
On 5/21/12 7:47 AM, Ramya LN wrote:
Hello all,
I am doing protein-ligand dynamics using GROMACS. i could get all the
final
files after simulation like gro,edr, log files. But i couldnt get the
trr
file.Can anyone of you please tell me wht should i do to get this or
tell me at
what step i have done this mistake.
A .trr file will not be produced if nstxout, nstvout, and nstfout are all
set to zero in the .mdp file. You can create a .trr file from an .xtc file,
but its precision will only be as good as the .xtc and it will not contain
velocities or forces, so there's not really any point to doing that ;)
-Justin
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========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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