AMBER: parmcal problem

From: scopio <scopio.163.com>
Date: Thu, 10 Jun 2004 22:46:11 +0800

Dear Amber Users:

I'm using parmcal to get the angle params for Mg-na-ca. I gave the bond
length of Mg-na and na-ca as the program asked for, then chose to
callculate the params according to empirical rules. It asked as follows: 
----
For Atom A, which is the best type to describe it?
  1. sp3 nitrogen in amine (X3)
  2. sp3 nitrogen in amine (X4)
  3. sp2 nitrogen in double bond group (N=X)
  4. sp2 nitrogen nitro group (O=N=O)
  5. sp2 nitrogen in amind group
  6. sp2 nitrogen in an aromatic ring connected to three atoms
  7. sp2 nitrogen connected to an aromatic atom
  8. sp  nitrogen
-----
But atom A in this case is Mg atom not N atom. I tried to specify the 
type of N atom but it asked me the nigrogen type again for atom B which 
is though really N atom. I have no ideas now. Could anybody knows it 
point me out? Thanks in advance!
Regards!
Liu
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Received on Thu Jun 10 2004 - 15:53:00 PDT
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