AMBER Archive (2000)

Subject: AMBER6 RESP

From: arubin_at_unmc.edu
Date: Mon Dec 04 2000 - 13:26:30 CST

Dear Amber users,
I am going to use the two-stage restrained ESP multiple conformation
procedure
( RESP ) in charge calculation for some modified amino acids.

# In RESP demonstrative files, which there are in AMBER, I see identical
coordinate sets for two "different" conformations. I hope anyone can
comment it.

# If anyone has experience in RESP using, send me input files as demos for
both stages under multiple conformations fitting with your comments. Also I
wanted to know in which cases 2- conformation fit is reasonable to use.

Sincerely yours,

 Alexander Rubinshtein
UNMC Eppley Cancer Center
Molecular Modeling Core Facility
_________________________________
University of Nebraska Medical Center
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Office: (402) 559-5319
Fax: (402) 559-4651
E-mail: arubin_at_unmc.edu