AMBER Archive (2004)

Subject: AMBER: Use of RED

From: Gustavo Pierdominici Sottile (
Date: Fri May 28 2004 - 13:44:26 CDT

   I write because I am trying to reproduce the charges of the aminoacids
that were calculated with RESP using ACE and NMA as blokcing groups. When
using the RED program I need the following constraints:

-ACE, NMA and the aminoacid must be neutral
-The C=O of the aminoacid should have the same charge as that of ACE.
Moreover that charge must be set to 0.5973 for C, and -0.5679 for O.
 The same criteria should be applied to the N-H of the aminoacid and that
of NMA.

I have read the RED manual but it does not have information about doing
this. I think that I could solve the problem using directly RESP, but
this is probable more difficult. I am reading the file resp.doc but it
has a lot of variables I donīt understand. Please if you can tell me what
to do, I will be very grateful.

Best wishes, Gustavo

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to