Hi,
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
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Received on Fri May 28 2004 - 20:53:00 PDT
