Dear all,
I need to perform a simulation in which interactions between molecules
(polymers) are calculated only via virtual sites. Within a molecule,
non-bonded interactions between atoms should be present. Further, it
would be best to be able to select which parts of the molecule
explicitly interact (only close units along the chain).
What is the most efficient way to achieve this? Energy group
exclusions are not possible since they would also disable
intramolecular interactions. One possibility might be to set all
non-bonded parameters (charge + lj) to zero and then explicitly
specify the intramolecular ones as pairs:
I need coulomb (cut-off) as well as Lennard-Jones interactions
-> use pairs function type 2, just copy the charges + lennard jones parameters
What about 1-4 scaling? Can i just scale down charges + lennard jones
parameters for those pairs or do I have to use fudge QQ in pairs?
Would this work or is there a better solution (maybe also with minor
code changes)?
Thanks in advance for any hints,
Victor
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