problem with Leap

From: xin hu <>
Date: Fri 30 Mar 2001 05:08:41

Dear Amber users:
The leap load the residue GLU and ASP as deprotonated form(positive, coo-)by
default, however I want to use the protonated form (netural, cooH)in the
protein, how to do that? If I build a new residues GLUh or ASPh using leap
and load into the library, how can I compute the charges? with RESP? I
attemp to calculate GLU resp charges(with GAMESS)as a test, but I could not
get the charges same as in the library.
I am newer with Amber6.0. If possible, could someone please did a
calculation of GLUh and send me a copy? I appreciate very much.

xin hu

Xin Hu
Department of Pharmaceutical Sciences
College of Pharmacy
North Dakota State University
Fargo, ND 58105
Tel: 701-231-8298(office)

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Received on Fri Mar 30 2001 - 05:08:41 PST
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