AMBER Archive (2009)

Subject: Re: [AMBER] Parameters for HYP and CGU

From: Alessandro Contini (alessandro.contini_at_unimi.it)
Date: Thu Dec 17 2009 - 03:11:44 CST

Dear all,
I'd like to derive a parameter file for an unnatural aminoacid having
one amino head and two carboxy tails, but I have a couple of questions.
First of all, is this possible with amber? How do I define the two
carboxy tails in the off file? Is it possible to use a standard version
of REDIII for deriving RESP charges?

Thank you for support,

best regards

Alessandro Contini 

-- 
Alessandro Contini, PhD
Università degli Studi di Milano
Dipartimento di Scienze Molecolari Applicate ai Biosistemi 
Sezione di Chimica Organica "Alessandro Marchesini"
Via Venezian, 21 20133 Milano 
Tel. +390250314480 Fax. +390250314476
e-mail alessandro.contini_at_unimi.it
skype alessandrocontini

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