How to make data file by using msi2lmp with disulfide bond in pcff forcefield?

Hei Je Jeong @Hei-Je-Jeong

25 September 2024 0 8K Report

Input

msi2lmp.exe MDT_2 -class 2 -frc pcff.ver.3.1 -ignore

Output

Running msi2lmp v3.9.9 / 05 Nov 2018

Forcefield: Class II

Forcefield file name: ..\frc_files\pcff.ver.3.1.frc

Output is recentered around geometrical center

Output contains style flag hints

System translated by: 0 0 0

Reading car file: MDT_2.car

Reading mdf file: MDT_2.mdf

Building internal coordinate lists

Reading forcefield file

Get force field parameters for this system

Unable to find angle data for cp s1 s1

Unable to find bondbond data for cp s1 s1

Unable to find bondangle data for cp s1 s1

Unable to find torsion data for cp cp cp s1

Unable to find endbonddihedral data for cp cp cp s1

Unable to find midbonddihedral data for cp cp cp s1

Unable to find angledihedral data for cp cp cp s1

Unable to find angleangledihedral data for cp cp cp s1

Unable to find bond13 data for cp cp cp s1

Unable to find torsion data for hc cp cp s1

Unable to find endbonddihedral data for hc cp cp s1

Unable to find midbonddihedral data for hc cp cp s1

Unable to find angledihedral data for hc cp cp s1

Unable to find angleangledihedral data for hc cp cp s1

Unable to find bond13 data for hc cp cp s1

Unable to find torsion data for cp cp s1 s1

Unable to find endbonddihedral data for cp cp s1 s1

Unable to find midbonddihedral data for cp cp s1 s1

Unable to find angledihedral data for cp cp s1 s1

Unable to find angleangledihedral data for cp cp s1 s1

Unable to find bond13 data for cp cp s1 s1

Unable to find torsion data for cp s1 s1 cp

Unable to find endbonddihedral data for cp s1 s1 cp

Unable to find midbonddihedral data for cp s1 s1 cp

Unable to find angledihedral data for cp s1 s1 cp

Unable to find angleangledihedral data for cp s1 s1 cp

Unable to find bond13 data for cp s1 s1 cp

Unable to find oop data for cp cp cp s1

Unable to find angleangle data for cp cp cp s1

Check parameters for internal consistency

Writing LAMMPS data file MDT_2.data for Class II force field

Normal program termination

Can anyone help to find out how to fill up the missing data above?

I think I should find the parameters about the s1 (which is disulfide bond) in frc file but I don't know how and where to find the data.

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Science method

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