AMBER Archive (2008)

Subject: AMBER: definition of dihedral in amber

From: Jeffrey (jeffry20072008_at_yahoo.cn)
Date: Thu Dec 25 2008 - 09:38:38 CST


Dear all,

      I am going to write a fortran program to evaluate the torsional energy of each dihedral in a molecule. Could someone tell me how the dihedral is defined as in the following equation:
Et=pk*(1+Cos(pn*phi-phase))

I noticed that dihedral values were ranged from -PI to PI in CHARMM ff.

Thanks very much for the time.
Have a nice day.

---
Jeffrey

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