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water biasing not auto identified from secondary structure

Open csbrasnett opened this issue 4 months ago • 0 comments

if you just give -water-bias without -water-bias-eps then there aren't any additional interactions written to the nonbond_params.itp. I think this is probably by design (atm) but it might be useful to raise a warning in future

csbrasnett avatar Oct 09 '24 09:10 csbrasnett