[lammps-users] RE: Query on msi2lmp tool

Paul and Kunal,

First, make sure that you specify the correct forcefield file (cff91.frc in this case). Second, make sure that your car/mdf files have the correct atom types that correspond to cff91.frc.

If msi2lmp.exe produces a data file with incorrect parameters, then it is likely that cff91.frc does not have parameters for all of your interactions. I have seen this with cvff.frc. In that case you can either adjust the parameters in your data file, or add parameters to cff91.frc.

Hope this helps.

Dear list:
     I have a quick question: Can I run NVT simulation with shrink-wrapped
boundary condition?
     It seemed to work when I ran a short one to test. But I'm not sure if
this means it's right.


you can do NVT with any boundaries