msi2lmp with Amber and GAFF

Dear Axel,

Thanks for the prompt reply. After taking more closer look at MSI amber format, I noticed that it actually uses 3 parameters torsion (aka torsion_3), which is old Amber91 FF. Since in your repository ethane is the most studied test case, I have attached it below with Amber91 definitions. However, it lacks oop torsions, so I have created also a vinylcaprolactam monomer to test it against Amber91.
As for Amber94, unfortunately I could not get it working in MSI with the converted original FF, but I include it as well for *possible* generalization of the msi2lmp tool. A bunch of amber94 based FFs can be provided as well, if needed.

Best regards,
Vitaly

Ethane.car (817 Bytes)

Ethane.mdf (1.06 KB)

VCL.car (2.14 KB)

VCL.mdf (2.43 KB)

amber91.frc (39.9 KB)

amber94.frc (40 KB)