[gmx-users] Re: Test particle insertion extra coordinate
João M. Damas
jmdamas at itqb.unl.pt
Mon Mar 5 00:20:35 CET 2012
Hello MPID (?),
Sorry, I did not see your first message.
For the tpic algorithm, the coordinate of insertion is the last coordinate
(after the particle to be inserted) in the .tpr you give for the mdrun
-rerun. Hence, you should create a structure file (.gro) with the original
system, followed by the particle to be inserted, and lastly, the coordinate
of insertion. Run this structure file through grompp to generate a .tpr
file, which you shall give to mdrun.
I hope this has helped.
On Sun, Mar 4, 2012 at 10:43 PM, MPID <mpmcgovern at wisc.edu> wrote:
> If no one knows this, does anyone know the best way to add a coordinate to
> trajectory in general?
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João M. Damas
Protein Modelling Group
ITQB-UNL, Oeiras, Portugal
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