AMBER Archive (2005)

Subject: Re: AMBER: Restraints

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Mon Aug 22 2005 - 07:12:26 CDT


this is described on p121 of the manual, and it doesn't
look to me like what you wrote above. check the manual and
try to follow it. the equations are written similarly to
your but the numbers all differ.
note that these give energy - when you use
the notation f(R) it seems lke you are describing the
force. I'm not clear what you are asking because of
that. the functional form cannot be changed from
p121 without rewriting the program.

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