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

From: Vlad Cojocaru <Vlad.Cojocaru.mpi-bpc.mpg.de>
Date: Tue, 29 Jul 2003 02:42:10 +0200

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.mpi-bpc.mpg.de
home tel: ++49-551-9963204  
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Received on Tue Jul 29 2003 - 01:53:01 PDT
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