Re: AMBER: About RESP Calculation

From: David A. Case <>
Date: Fri, 19 Mar 2004 12:15:39 -0800

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 OK, it looks like this file is out-of-date and somewhat misleading.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;


2. Use antechamber to create the required input files.


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:
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            |
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Fri Mar 19 2004 - 20:53:01 PST
Custom Search