How to reparameterize the topology generated by CGENFF to reduce penalty score?

Bhavya Nelligere Revanna @Bhavya-Revanna

20 January 2020 1 7K Report

While I was trying to generate ligand topology using CGENFF, the penalty score exceeded 50 (parameter penalty 141; charge penalty= 56.475). how do I reparameterize to obtain acceptable penalty score range?

Joel Subach

Hi via FFParam or ffTK via VMD, however, both do not function via Mac, if anyone knows a similar software thats Mac compatible please advise, thanks :)

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