Dear Rajesh and Damas,
Thank you for your help.
I will try now.
Thanks again.
Sincerely,
Anh
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From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On
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Sent: Thursday, June 20, 2013 10:19 PM
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Thank you so much for taking the time to look at the code. That should work,
I will try it.
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The error is correct. After inspecting the code, the extra coordinate
(coordinate of the cavity) is taken from the last atom of the trajectory
(rerun_fr.x) and not from the .tpr file (mdatoms). This is weird, but
allows different cavities for different frames I guess...
I am guessing you can add t
Thanks a lot for the reply! I did as you said. I had a coordinate file where
I wanted to add insert a water molecule withing a cavity. I added these
lines to the .gro file:
340SOL OW 1274 2.925 0.061 2.677 0.2533 -0.1222 0.1294
340SOLHW1 1275 2.893 0.000 2.605 -0.1856 0.5
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
If no one knows this, does anyone know the best way to add a coordinate to a
trajectory in general?
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