AMBER Archive (2004)

Subject: AMBER: Gaussian in RED

From: Vlad Cojocaru (Vlad.Cojocaru_at_mpi-bpc.mpg.de)
Date: Thu Aug 12 2004 - 07:37:05 CDT

Dear Ambers,
   I have two questions about RED:
1. How amine hydrogen should be named? Amber names are H21 and H22 for
instance...shall I keep this names ar do I have to do the same as for
methyls?
2. The gaussian optimization with a RG residue with a methyl instead of
sugar takes ages when using Opt=Tight and SCF (Conver = 8). Does one
really need these tight convergence criteria?
Thanks
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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