Dear All,
I am using dreiding forcefield to estimate the density of polyethylene chains with 250 monomers.Since the chain is long am trying to use united atom form of dreiding potential.
I have done the following steps
1.Built a chain with 250 monomers
2.Deleted the hydrogen atoms.
3.Packed 10 chains of 250 monomers in a cell using amorphous cell module at a target density of 0.9g/cc.
Is it required to modify the default setting of the dreiding potential in the forcefield editor before I perform geometry optimization?
Should I add more number of chains to get the right estimate of the density?
I am using dreiding forcefield to estimate the density of polyethylene chains with 250 monomers.Since the chain is long am trying to use united atom form of dreiding potential.
I have done the following steps
1.Built a chain with 250 monomers
2.Deleted the hydrogen atoms.
3.Packed 10 chains of 250 monomers in a cell using amorphous cell module at a target density of 0.9g/cc.
Is it required to modify the default setting of the dreiding potential in the forcefield editor before I perform geometry optimization?
Should I add more number of chains to get the right estimate of the density?
