AMBER Archive (2003)

Subject: AMBER: H-O-H angle in TIP3P water model during minimization

From: Vlad Cojocaru (Vlad.Cojocaru_at_mpi-bpc.mpg.de)
Date: Mon Jul 28 2003 - 19:42:10 CDT

Dear Amber users,
   trying to get along with Amber TIP3P water in NAMD I noticed something:
   During a simple sander minimization on a system in a waterbox the
H-O-H angle decrease to a value of 98-100 degrees and it is restored to
the value of ~104.5 during equilibration and production runs. Is this
normal and if yes could somebody explain me why?
Best wishes,
Vlad 

-- 
Vlad Cojocaru 
Max Planck Institute for Biophysical Chemistry 
Department: 060 
Am Fassberg 11, 37077 Goettingen, Germany 
tel: ++49-551-201.1327 
e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
home tel: ++49-551-9963204  

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