I'm not sure if this helps, but have you tried link/ dummy atoms like
you use them for QMMM? For dummies add a line to ff***nb.itp where you
define them to have neither charge nor weight (also 0 for LJ-pot).
Then add them to your topology-file. Check out
http://www.gromacs.org/Documentation/How-tos/QMMM
Quoting "Park, Jae Hyun nmn" <[email protected]>:
Dear all,
I would like to change a specific atom into a ghost particle (no
interaction with system) after some time (for example, 1ns).
Is there any way to implement it in GROMACS?
If I need change the code, what file do I have to look at?
I would deeply appreciate any comments.
Jae H. Park
Jae Hyun Park, Ph.D.
Physics Division
Oak Ridge National Laboratory
P.O. Box 2008, MS-6372
Oak Ridge, TN 37831
Phone (865) 241-1482
E-mail [email protected]
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