[lammps-users] Density Test

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1

Hi all

I am working with 1-Hexene, and I tried to find its density using PCFF
forcefield. I get a value of 0.62gm/cm^3, against an experimental
value of 0.673g/cm^3 from the literature. I am using a NPT ensemble.
What can be the possible cause for this.

I am using a cut off = 17, which i think is good enough.

2

Could be a lot of things. Bad ff params, poorly equlibrated
system, long-range pressure corrections, etc.

Steve