AMBER Archive (2004)

Subject: Re: AMBER: About RESP Calculation

From: David A. Case (case_at_scripps.edu)
Date: Fri Mar 19 2004 - 14:15:39 CST

On Fri, Mar 19, 2004, Ilyas Yildirim wrote:

> We got the AMBER 7 a couple of months ago to our group, and I read the
> document 0README which is under the resp directory. (Specifically
> /amber7/src/resp) It was described in Mr. Caldwell's email which is part
> of this 0README file.

Ouch. OK, it looks like this file is out-of-date and somewhat misleading.
My suggestion is that Amber users basically ignore the
$AMBERHOME/src/resp/0README file (in both amber7 and amber8). There are
several options to run RESP, in (my) recommended order:

1. Use the RED interface; there is a pointer on the Amber web site;

or

2. Use antechamber to create the required input files.

or

3. Follow the instructions in the above 0README file, but use HF, not MP2
    for doing electrostatic potential fitting.

...good luck...dac 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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