Dear AMBER users and Developers,
I am using sander from AMBER10. I have a question regarding on treatment
of 180 degree angle. I got wrong angle energy. From the ene.f code, I
found that
ct1 = max(-pt999,ct0)
ct2 = min(pt999,ct1)
cos (pi) is replaced by -0.999 instead of -1.
Does anyone know why AMBER does this?
Thank you very much!
Sincerely,
Pengzhi
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Received on Wed Aug 03 2016 - 13:30:02 PDT
