msi2lmp error information: Unable to find angledata for c2 c2 c=

Please reply to the list, not to me personally.

No, I’m not familiar with MS output. Paul Saxe
gave you the best answer. The msi2lmp tool

is likely not fully general in its ability to infer

coefficients from MS output and a MS force-field

file. Axel may be able to comment since he

now maintains the msi2lmp tool. But force-field
assignment is a tricky, somewhat arcane procedure,

so inferring what MS does could be hard.

Steve

Please reply to the list, not to me personally.
No, I’m not familiar with MS output. Paul Saxe
gave you the best answer. The msi2lmp tool
is likely not fully general in its ability to infer
coefficients from MS output and a MS force-field
file. Axel may be able to comment since he
now maintains the msi2lmp tool. But force-field

I can only remark, that the msi2lmp code is mostly unchanged for the last ten years or more as far as the force field logic is concerned. Changes since then are mostly bugfixes, performance and portability enhancements and a few new features that are unrelated to force field parameter assignment. I don’t have MS, so I cannot make any comparisons and I don’t really care.