Park, Jae Hyun nmn wrote:
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?
If you want to smoothly switch off the interaction you can use the free
energy code for that (I would use sd-integrator in that case).
Note sure if that is what you mean though.
Cheers,
Jochen
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 pa...@ornl.gov
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Dr. Jochen Hub
Molecular Biophysics group
Dept. of Cell & Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4714451 Fax: +46-18-511755
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