[AMBER] 180 degrees of angle in AMBER 10

From: Pengzhi Zhang <pzhang5.central.uh.edu>
Date: Wed, 3 Aug 2016 15:07:26 -0500

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!


AMBER mailing list
Received on Wed Aug 03 2016 - 13:30:02 PDT
Custom Search