[gmx-users] Increasing sigma
pallavisept at students.iiserpune.ac.in
Fri May 5 15:09:34 CEST 2017
Hi gromacs users,
I intend to perform thermodynamic integration of my system, but not to
calculate the free energy. I want to gradually increase the radius of the
carbon atoms of the alkyl chains of my lipid molecules. This is because I
could see a hole forming in my lipid bilayer along the edges of the
simulation box and the water molecules pass through it.
Once the system with the bigger radius equilibrates, I would then gradually
beat down the radius to the original value.
Could someone suggest ways to do it in gromacs?
Thanks in advance!
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